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

C138H118Cl6F12N30O18 — CID 158994936

IUPAC1-[(2R)-butan-2-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide;1-[(2R)-butan-2-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-7-pyridazin-3-ylbenzimidazole-5-carboxamide;(1R,4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-1-methyl-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(3R)-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;(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-pyrimidin-5-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide
SMILESCC[C@@H](C)n1c(OC)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cccnn3)c21.CC[C@@H](C)n1c(OC)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3ccn[nH]3)c21.C[C@@H]1CC[C@H](O)c2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4ccn[nH]4)c3n21.C[C@H]1COc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4cccnn4)c3n2C1.C[C@H]1COc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4ccn[nH]4)c3n2C1.C[C@H]1COc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4cncnc4)c3n2C1
InChIInChI=1S/C24H22ClF2N5O3.C23H20ClF2N5O3.2C23H18ClF2N5O3.C23H22ClF2N5O3.C22H18ClF2N5O3/c1-4-14(2)32-21-18(19-6-5-11-28-31-19)12-15(13-20(21)30-23(32)34-3)22(33)29-16-7-9-17(10-8-16)35-24(25,26)27;1-12-2-7-19(32)21-29-18-11-13(10-16(20(18)31(12)21)17-8-9-27-30-17)22(33)28-14-3-5-15(6-4-14)34-23(24,25)26;1-13-10-31-20-18(15-8-27-12-28-9-15)6-14(7-19(20)30-22(31)33-11-13)21(32)29-16-2-4-17(5-3-16)34-23(24,25)26;1-13-11-31-20-17(18-3-2-8-27-30-18)9-14(10-19(20)29-22(31)33-12-13)21(32)28-15-4-6-16(7-5-15)34-23(24,25)26;1-4-13(2)31-20-17(18-9-10-27-30-18)11-14(12-19(20)29-22(31)33-3)21(32)28-15-5-7-16(8-6-15)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/h5-14H,4H2,1-3H3,(H,29,33);3-6,8-12,19,32H,2,7H2,1H3,(H,27,30)(H,28,33);2-9,12-13H,10-11H2,1H3,(H,29,32);2-10,13H,11-12H2,1H3,(H,28,32);5-13H,4H2,1-3H3,(H,27,30)(H,28,32);2-9,12H,10-11H2,1H3,(H,26,29)(H,27,31)/t14-;12-,19+;3*13-;12-/m111111/s1
InChIKeyJQPVSHZBOOFTTE-CIDLQQHASA-N
MW2925.35 g/mol
LogP31.71
Rot. Bonds36

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

1-[(2R)-butan-2-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide;1-[(2R)-butan-2-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-7-pyridazin-3-ylbenzimidazole-5-carboxamide;(1R,4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-1-methyl-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(3R)-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;(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-pyrimidin-5-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide (PubChem CID 158994936) has the molecular formula C138H118Cl6F12N30O18 and a molecular weight of 2925.35 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide;1-[(2R)-butan-2-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-7-pyridazin-3-ylbenzimidazole-5-carboxamide;(1R,4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-1-methyl-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(3R)-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;(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-pyrimidin-5-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide.

Molecular Properties

Compound Name1-[(2R)-butan-2-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide;1-[(2R)-butan-2-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-7-pyridazin-3-ylbenzimidazole-5-carboxamide;(1R,4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-1-methyl-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(3R)-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;(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-pyrimidin-5-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide
PubChem CID158994936
Molecular FormulaC138H118Cl6F12N30O18
Molecular Weight2925.35 g/mol
Exact Mass2920.72
IUPAC Name1-[(2R)-butan-2-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide;1-[(2R)-butan-2-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-7-pyridazin-3-ylbenzimidazole-5-carboxamide;(1R,4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-1-methyl-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(3R)-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;(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-pyrimidin-5-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide
SMILESCC[C@@H](C)n1c(OC)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cccnn3)c21.CC[C@@H](C)n1c(OC)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3ccn[nH]3)c21.C[C@@H]1CC[C@H](O)c2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4ccn[nH]4)c3n21.C[C@H]1COc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4cccnn4)c3n2C1.C[C@H]1COc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4ccn[nH]4)c3n2C1.C[C@H]1COc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4cncnc4)c3n2C1
InChIInChI=1S/C24H22ClF2N5O3.C23H20ClF2N5O3.2C23H18ClF2N5O3.C23H22ClF2N5O3.C22H18ClF2N5O3/c1-4-14(2)32-21-18(19-6-5-11-28-31-19)12-15(13-20(21)30-23(32)34-3)22(33)29-16-7-9-17(10-8-16)35-24(25,26)27;1-12-2-7-19(32)21-29-18-11-13(10-16(20(18)31(12)21)17-8-9-27-30-17)22(33)28-14-3-5-15(6-4-14)34-23(24,25)26;1-13-10-31-20-18(15-8-27-12-28-9-15)6-14(7-19(20)30-22(31)33-11-13)21(32)29-16-2-4-17(5-3-16)34-23(24,25)26;1-13-11-31-20-17(18-3-2-8-27-30-18)9-14(10-19(20)29-22(31)33-12-13)21(32)28-15-4-6-16(7-5-15)34-23(24,25)26;1-4-13(2)31-20-17(18-9-10-27-30-18)11-14(12-19(20)29-22(31)33-3)21(32)28-15-5-7-16(8-6-15)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/h5-14H,4H2,1-3H3,(H,29,33);3-6,8-12,19,32H,2,7H2,1H3,(H,27,30)(H,28,33);2-9,12-13H,10-11H2,1H3,(H,29,32);2-10,13H,11-12H2,1H3,(H,28,32);5-13H,4H2,1-3H3,(H,27,30)(H,28,32);2-9,12H,10-11H2,1H3,(H,26,29)(H,27,31)/t14-;12-,19+;3*13-;12-/m111111/s1
InChIKeyJQPVSHZBOOFTTE-CIDLQQHASA-N
XLogP31.71
TPSA566.66 Ų
H-Bond Donors10
H-Bond Acceptors39
Rotatable Bonds36
Heavy Atoms204
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002925.35
LogP ≤ 531.71
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

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

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

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Related Compounds

US10889571, Example 40
CID 146458583
US10889571, Example 38
CID 146458661
US10889571, Example 44
CID 146458673
US10889571, Example 34
CID 146458727
US10889571, Example 223
CID 146507867
US10889571, Example 177
CID 146507872
US10889571, Example 90
CID 146507903
US10889571, Example 190
CID 146507922
US10889571, Example 181
CID 146507926
US10889571, Example 95
CID 146508278
US10889571, Example 188
CID 146508284
US10889571, Example 187
CID 146508288

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-butan-2-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide;1-[(2R)-butan-2-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-7-pyridazin-3-ylbenzimidazole-5-carboxamide;(1R,4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-1-methyl-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(3R)-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;(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-pyrimidin-5-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide?
The IUPAC name of 1-[(2R)-butan-2-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide;1-[(2R)-butan-2-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-7-pyridazin-3-ylbenzimidazole-5-carboxamide;(1R,4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-1-methyl-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(3R)-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;(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-pyrimidin-5-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide (CID 158994936) is 1-[(2R)-butan-2-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide;1-[(2R)-butan-2-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-7-pyridazin-3-ylbenzimidazole-5-carboxamide;(1R,4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-1-methyl-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(3R)-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;(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-pyrimidin-5-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide.
What is the SMILES notation for 1-[(2R)-butan-2-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide;1-[(2R)-butan-2-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-7-pyridazin-3-ylbenzimidazole-5-carboxamide;(1R,4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-1-methyl-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(3R)-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;(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-pyrimidin-5-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide?
The canonical SMILES for 1-[(2R)-butan-2-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide;1-[(2R)-butan-2-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-7-pyridazin-3-ylbenzimidazole-5-carboxamide;(1R,4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-1-methyl-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(3R)-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;(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-pyrimidin-5-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide is CC[C@@H](C)n1c(OC)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cccnn3)c21.CC[C@@H](C)n1c(OC)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3ccn[nH]3)c21.C[C@@H]1CC[C@H](O)c2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4ccn[nH]4)c3n21.C[C@H]1COc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4cccnn4)c3n2C1.C[C@H]1COc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4ccn[nH]4)c3n2C1.C[C@H]1COc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4cncnc4)c3n2C1.
What is the InChIKey of 1-[(2R)-butan-2-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide;1-[(2R)-butan-2-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-7-pyridazin-3-ylbenzimidazole-5-carboxamide;(1R,4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-1-methyl-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(3R)-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;(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-pyrimidin-5-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide?
The InChIKey is JQPVSHZBOOFTTE-CIDLQQHASA-N. The full InChI is InChI=1S/C24H22ClF2N5O3.C23H20ClF2N5O3.2C23H18ClF2N5O3.C23H22ClF2N5O3.C22H18ClF2N5O3/c1-4-14(2)32-21-18(19-6-5-11-28-31-19)12-15(13-20(21)30-23(32)34-3)22(33)29-16-7-9-17(10-8-16)35-24(25,26)27;1-12-2-7-19(32)21-29-18-11-13(10-16(20(18)31(12)21)17-8-9-27-30-17)22(33)28-14-3-5-15(6-4-14)34-23(24,25)26;1-13-10-31-20-18(15-8-27-12-28-9-15)6-14(7-19(20)30-22(31)33-11-13)21(32)29-16-2-4-17(5-3-16)34-23(24,25)26;1-13-11-31-20-17(18-3-2-8-27-30-18)9-14(10-19(20)29-22(31)33-12-13)21(32)28-15-4-6-16(7-5-15)34-23(24,25)26;1-4-13(2)31-20-17(18-9-10-27-30-18)11-14(12-19(20)29-22(31)33-3)21(32)28-15-5-7-16(8-6-15)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/h5-14H,4H2,1-3H3,(H,29,33);3-6,8-12,19,32H,2,7H2,1H3,(H,27,30)(H,28,33);2-9,12-13H,10-11H2,1H3,(H,29,32);2-10,13H,11-12H2,1H3,(H,28,32);5-13H,4H2,1-3H3,(H,27,30)(H,28,32);2-9,12H,10-11H2,1H3,(H,26,29)(H,27,31)/t14-;12-,19+;3*13-;12-/m111111/s1.
What are the key properties of 1-[(2R)-butan-2-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide;1-[(2R)-butan-2-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-7-pyridazin-3-ylbenzimidazole-5-carboxamide;(1R,4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-1-methyl-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(3R)-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;(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-pyrimidin-5-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide?
1-[(2R)-butan-2-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide;1-[(2R)-butan-2-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-7-pyridazin-3-ylbenzimidazole-5-carboxamide;(1R,4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-1-methyl-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(3R)-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;(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-pyrimidin-5-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide has a molecular weight of 2925.35 g/mol, XLogP of 31.71, 36 rotatable bonds, 10 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-butan-2-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide;1-[(2R)-butan-2-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-7-pyridazin-3-ylbenzimidazole-5-carboxamide;(1R,4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-1-methyl-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(3R)-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;(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-6-pyrimidin-5-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide is sourced from PubChem (CID 158994936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).