(1R,4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1,4-dimethyl-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(1S,2R)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-ethyl-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-2-methyl-9-(1H-pyrazol-5-yl)-3,4-dihydro-1H-pyrido[1,2-a]benzimidazole-7-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3S)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methyl-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide

C163H138Cl7F14N35O19 — CID 161435610

IUPAC(1R,4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1,4-dimethyl-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(1S,2R)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-ethyl-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-2-methyl-9-(1H-pyrazol-5-yl)-3,4-dihydro-1H-pyrido[1,2-a]benzimidazole-7-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3S)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methyl-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide
SMILESCC[C@H]1Oc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4ccn[nH]4)c3n2[C@H]1C.C[C@@H]1CCCn2c1nc1cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cccnn3)c12.C[C@@H]1CC[C@@H](C)n2c1nc1cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3ccn[nH]3)c12.C[C@@H]1COc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4ccn[nH]4)c3n2C1.C[C@H]1CCc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4cncnc4)c3n2C1.C[C@]1(O)CCc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4ccn[nH]4)c3n2C1.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cccnn2)c2c(c1)nc1n2[C@H](CO)CCO1
InChIInChI=1S/C24H20ClF2N5O2.C24H22ClF2N5O2.C24H20ClF2N5O2.C23H18ClF2N5O4.2C23H20ClF2N5O3.C22H18ClF2N5O3/c1-14-2-7-21-31-20-9-15(8-19(22(20)32(21)12-14)16-10-28-13-29-11-16)23(33)30-17-3-5-18(6-4-17)34-24(25,26)27;1-13-3-4-14(2)32-21-18(19-9-10-28-31-19)11-15(12-20(21)30-22(13)32)23(33)29-16-5-7-17(8-6-16)34-24(25,26)27;1-14-4-3-11-32-21-18(19-5-2-10-28-31-19)12-15(13-20(21)30-22(14)32)23(33)29-16-6-8-17(9-7-16)34-24(25,26)27;24-23(25,26)35-16-5-3-14(4-6-16)28-21(33)13-10-17(18-2-1-8-27-30-18)20-19(11-13)29-22-31(20)15(12-32)7-9-34-22;1-22(33)8-6-19-29-18-11-13(10-16(17-7-9-27-30-17)20(18)31(19)12-22)21(32)28-14-2-4-15(5-3-14)34-23(24,25)26;1-3-19-12(2)31-20-16(17-8-9-27-30-17)10-13(11-18(20)29-22(31)33-19)21(32)28-14-4-6-15(7-5-14)34-23(24,25)26;1-12-10-30-19-16(17-6-7-26-29-17)8-13(9-18(19)28-21(30)32-11-12)20(31)27-14-2-4-15(5-3-14)33-22(23,24)25/h3-6,8-11,13-14H,2,7,12H2,1H3,(H,30,33);5-14H,3-4H2,1-2H3,(H,28,31)(H,29,33);2,5-10,12-14H,3-4,11H2,1H3,(H,29,33);1-6,8,10-11,15,32H,7,9,12H2,(H,28,33);2-5,7,9-11,33H,6,8,12H2,1H3,(H,27,30)(H,28,32);4-12,19H,3H2,1-2H3,(H,27,30)(H,28,32);2-9,12H,10-11H2,1H3,(H,26,29)(H,27,31)/t14-;13-,14-;14-;15-;22-;12-,19+;12-/m0110000/s1
InChIKeyVYPIRBCTMNNNBO-RXBAJNPXSA-N
MW3405.27 g/mol
LogP36.84
Rot. Bonds37

About (1R,4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1,4-dimethyl-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(1S,2R)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-ethyl-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-2-methyl-9-(1H-pyrazol-5-yl)-3,4-dihydro-1H-pyrido[1,2-a]benzimidazole-7-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3S)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methyl-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide

(1R,4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1,4-dimethyl-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(1S,2R)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-ethyl-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-2-methyl-9-(1H-pyrazol-5-yl)-3,4-dihydro-1H-pyrido[1,2-a]benzimidazole-7-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3S)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methyl-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide (PubChem CID 161435610) has the molecular formula C163H138Cl7F14N35O19 and a molecular weight of 3405.27 g/mol. Its IUPAC name is (1R,4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1,4-dimethyl-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(1S,2R)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-ethyl-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-2-methyl-9-(1H-pyrazol-5-yl)-3,4-dihydro-1H-pyrido[1,2-a]benzimidazole-7-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3S)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methyl-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide.

Molecular Properties

Compound Name(1R,4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1,4-dimethyl-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(1S,2R)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-ethyl-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-2-methyl-9-(1H-pyrazol-5-yl)-3,4-dihydro-1H-pyrido[1,2-a]benzimidazole-7-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3S)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methyl-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide
PubChem CID161435610
Molecular FormulaC163H138Cl7F14N35O19
Molecular Weight3405.27 g/mol
Exact Mass3399.85
IUPAC Name(1R,4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1,4-dimethyl-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(1S,2R)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-ethyl-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-2-methyl-9-(1H-pyrazol-5-yl)-3,4-dihydro-1H-pyrido[1,2-a]benzimidazole-7-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3S)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methyl-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide
SMILESCC[C@H]1Oc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4ccn[nH]4)c3n2[C@H]1C.C[C@@H]1CCCn2c1nc1cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cccnn3)c12.C[C@@H]1CC[C@@H](C)n2c1nc1cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3ccn[nH]3)c12.C[C@@H]1COc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4ccn[nH]4)c3n2C1.C[C@H]1CCc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4cncnc4)c3n2C1.C[C@]1(O)CCc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4ccn[nH]4)c3n2C1.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cccnn2)c2c(c1)nc1n2[C@H](CO)CCO1
InChIInChI=1S/C24H20ClF2N5O2.C24H22ClF2N5O2.C24H20ClF2N5O2.C23H18ClF2N5O4.2C23H20ClF2N5O3.C22H18ClF2N5O3/c1-14-2-7-21-31-20-9-15(8-19(22(20)32(21)12-14)16-10-28-13-29-11-16)23(33)30-17-3-5-18(6-4-17)34-24(25,26)27;1-13-3-4-14(2)32-21-18(19-9-10-28-31-19)11-15(12-20(21)30-22(13)32)23(33)29-16-5-7-17(8-6-16)34-24(25,26)27;1-14-4-3-11-32-21-18(19-5-2-10-28-31-19)12-15(13-20(21)30-22(14)32)23(33)29-16-6-8-17(9-7-16)34-24(25,26)27;24-23(25,26)35-16-5-3-14(4-6-16)28-21(33)13-10-17(18-2-1-8-27-30-18)20-19(11-13)29-22-31(20)15(12-32)7-9-34-22;1-22(33)8-6-19-29-18-11-13(10-16(17-7-9-27-30-17)20(18)31(19)12-22)21(32)28-14-2-4-15(5-3-14)34-23(24,25)26;1-3-19-12(2)31-20-16(17-8-9-27-30-17)10-13(11-18(20)29-22(31)33-19)21(32)28-14-4-6-15(7-5-14)34-23(24,25)26;1-12-10-30-19-16(17-6-7-26-29-17)8-13(9-18(19)28-21(30)32-11-12)20(31)27-14-2-4-15(5-3-14)33-22(23,24)25/h3-6,8-11,13-14H,2,7,12H2,1H3,(H,30,33);5-14H,3-4H2,1-2H3,(H,28,31)(H,29,33);2,5-10,12-14H,3-4,11H2,1H3,(H,29,33);1-6,8,10-11,15,32H,7,9,12H2,(H,28,33);2-5,7,9-11,33H,6,8,12H2,1H3,(H,27,30)(H,28,32);4-12,19H,3H2,1-2H3,(H,27,30)(H,28,32);2-9,12H,10-11H2,1H3,(H,26,29)(H,27,31)/t14-;13-,14-;14-;15-;22-;12-,19+;12-/m0110000/s1
InChIKeyVYPIRBCTMNNNBO-RXBAJNPXSA-N
XLogP36.84
TPSA653.26 Ų
H-Bond Donors13
H-Bond Acceptors43
Rotatable Bonds37
Heavy Atoms238
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003405.27
LogP ≤ 536.84
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (1R,4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1,4-dimethyl-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(1S,2R)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-ethyl-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-2-methyl-9-(1H-pyrazol-5-yl)-3,4-dihydro-1H-pyrido[1,2-a]benzimidazole-7-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3S)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methyl-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1,4-dimethyl-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(1S,2R)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-ethyl-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-2-methyl-9-(1H-pyrazol-5-yl)-3,4-dihydro-1H-pyrido[1,2-a]benzimidazole-7-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3S)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methyl-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide?
The IUPAC name of (1R,4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1,4-dimethyl-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(1S,2R)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-ethyl-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-2-methyl-9-(1H-pyrazol-5-yl)-3,4-dihydro-1H-pyrido[1,2-a]benzimidazole-7-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3S)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methyl-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide (CID 161435610) is (1R,4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1,4-dimethyl-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(1S,2R)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-ethyl-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-2-methyl-9-(1H-pyrazol-5-yl)-3,4-dihydro-1H-pyrido[1,2-a]benzimidazole-7-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3S)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methyl-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide.
What is the SMILES notation for (1R,4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1,4-dimethyl-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(1S,2R)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-ethyl-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-2-methyl-9-(1H-pyrazol-5-yl)-3,4-dihydro-1H-pyrido[1,2-a]benzimidazole-7-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3S)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methyl-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide?
The canonical SMILES for (1R,4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1,4-dimethyl-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(1S,2R)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-ethyl-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-2-methyl-9-(1H-pyrazol-5-yl)-3,4-dihydro-1H-pyrido[1,2-a]benzimidazole-7-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3S)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methyl-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide is CC[C@H]1Oc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4ccn[nH]4)c3n2[C@H]1C.C[C@@H]1CCCn2c1nc1cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cccnn3)c12.C[C@@H]1CC[C@@H](C)n2c1nc1cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3ccn[nH]3)c12.C[C@@H]1COc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4ccn[nH]4)c3n2C1.C[C@H]1CCc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4cncnc4)c3n2C1.C[C@]1(O)CCc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4ccn[nH]4)c3n2C1.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cccnn2)c2c(c1)nc1n2[C@H](CO)CCO1.
What is the InChIKey of (1R,4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1,4-dimethyl-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(1S,2R)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-ethyl-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-2-methyl-9-(1H-pyrazol-5-yl)-3,4-dihydro-1H-pyrido[1,2-a]benzimidazole-7-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3S)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methyl-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide?
The InChIKey is VYPIRBCTMNNNBO-RXBAJNPXSA-N. The full InChI is InChI=1S/C24H20ClF2N5O2.C24H22ClF2N5O2.C24H20ClF2N5O2.C23H18ClF2N5O4.2C23H20ClF2N5O3.C22H18ClF2N5O3/c1-14-2-7-21-31-20-9-15(8-19(22(20)32(21)12-14)16-10-28-13-29-11-16)23(33)30-17-3-5-18(6-4-17)34-24(25,26)27;1-13-3-4-14(2)32-21-18(19-9-10-28-31-19)11-15(12-20(21)30-22(13)32)23(33)29-16-5-7-17(8-6-16)34-24(25,26)27;1-14-4-3-11-32-21-18(19-5-2-10-28-31-19)12-15(13-20(21)30-22(14)32)23(33)29-16-6-8-17(9-7-16)34-24(25,26)27;24-23(25,26)35-16-5-3-14(4-6-16)28-21(33)13-10-17(18-2-1-8-27-30-18)20-19(11-13)29-22-31(20)15(12-32)7-9-34-22;1-22(33)8-6-19-29-18-11-13(10-16(17-7-9-27-30-17)20(18)31(19)12-22)21(32)28-14-2-4-15(5-3-14)34-23(24,25)26;1-3-19-12(2)31-20-16(17-8-9-27-30-17)10-13(11-18(20)29-22(31)33-19)21(32)28-14-4-6-15(7-5-14)34-23(24,25)26;1-12-10-30-19-16(17-6-7-26-29-17)8-13(9-18(19)28-21(30)32-11-12)20(31)27-14-2-4-15(5-3-14)33-22(23,24)25/h3-6,8-11,13-14H,2,7,12H2,1H3,(H,30,33);5-14H,3-4H2,1-2H3,(H,28,31)(H,29,33);2,5-10,12-14H,3-4,11H2,1H3,(H,29,33);1-6,8,10-11,15,32H,7,9,12H2,(H,28,33);2-5,7,9-11,33H,6,8,12H2,1H3,(H,27,30)(H,28,32);4-12,19H,3H2,1-2H3,(H,27,30)(H,28,32);2-9,12H,10-11H2,1H3,(H,26,29)(H,27,31)/t14-;13-,14-;14-;15-;22-;12-,19+;12-/m0110000/s1.
What are the key properties of (1R,4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1,4-dimethyl-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(1S,2R)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-ethyl-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-2-methyl-9-(1H-pyrazol-5-yl)-3,4-dihydro-1H-pyrido[1,2-a]benzimidazole-7-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3S)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methyl-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide?
(1R,4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1,4-dimethyl-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(1S,2R)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-ethyl-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-2-methyl-9-(1H-pyrazol-5-yl)-3,4-dihydro-1H-pyrido[1,2-a]benzimidazole-7-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3S)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methyl-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide has a molecular weight of 3405.27 g/mol, XLogP of 36.84, 37 rotatable bonds, 13 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1,4-dimethyl-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(1S,2R)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-ethyl-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-2-methyl-9-(1H-pyrazol-5-yl)-3,4-dihydro-1H-pyrido[1,2-a]benzimidazole-7-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3S)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methyl-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide is sourced from PubChem (CID 161435610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).