(4R)-9-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(4R)-9-bromo-4-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;deuterio(fluoro)methane;methane;tributyl(pyridazin-3-yl)stannane

C79H87Br2Cl3F7N13O10Sn — CID 161468304

About (4R)-9-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(4R)-9-bromo-4-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;deuterio(fluoro)methane;methane;tributyl(pyridazin-3-yl)stannane

(4R)-9-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(4R)-9-bromo-4-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;deuterio(fluoro)methane;methane;tributyl(pyridazin-3-yl)stannane (PubChem CID 161468304) has the molecular formula C79H87Br2Cl3F7N13O10Sn and a molecular weight of 1897.52 g/mol. Its IUPAC name is (4R)-9-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(4R)-9-bromo-4-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;deuterio(fluoro)methane;methane;tributyl(pyridazin-3-yl)stannane.

Molecular Properties

• Compound Name: (4R)-9-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(4R)-9-bromo-4-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;deuterio(fluoro)methane;methane;tributyl(pyridazin-3-yl)stannane
• PubChem CID: 161468304
• Molecular Formula: C79H87Br2Cl3F7N13O10Sn
• Molecular Weight: 1897.52 g/mol
• Exact Mass: 1894.31
• IUPAC Name: (4R)-9-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(4R)-9-bromo-4-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;deuterio(fluoro)methane;methane;tributyl(pyridazin-3-yl)stannane
• SMILES: C.CCCC[Sn](CCCC)(CCCC)c1cccnn1.Nc1ccc(OC(F)(F)Cl)cc1.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cccnn2)c2c(c1)nc1n2CCC[C@H]1O.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(Br)c2c(c1)nc1n2CCC[C@H]1O.O=C(O)c1cc(Br)c2c(c1)nc1n2CCC[C@H]1O.[2H]CF
• InChI: InChI=1S/C23H18ClF2N5O3.C19H15BrClF2N3O3.C12H11BrN2O3.C7H6ClF2NO.C4H3N2.3C4H9.CH3F.CH4.Sn/c24-23(25,26)34-15-7-5-14(6-8-15)28-22(33)13-11-16(17-3-1-9-27-30-17)20-18(12-13)29-21-19(32)4-2-10-31(20)21;20-13-8-10(9-14-16(13)26-7-1-2-15(27)17(26)25-14)18(28)24-11-3-5-12(6-4-11)29-19(21,22)23;13-7-4-6(12(17)18)5-8-10(7)15-3-1-2-9(16)11(15)14-8;8-7(9,10)12-6-3-1-5(11)2-4-6;1-2-4-6-5-3-1;3*1-3-4-2;1-2;;/h1,3,5-9,11-12,19,32H,2,4,10H2,(H,28,33);3-6,8-9,15,27H,1-2,7H2,(H,24,28);4-5,9,16H,1-3H2,(H,17,18);1-4H,11H2;1-3H;3*1,3-4H2,2H3;1H3;1H4;/t19-;15-;9-;;;;;;;;/m111......../s1/i;;;;;;;;1D
• InChIKey: WCSPWVFIWWMIDO-OOCSDLCVSA-N
• XLogP: 20.30
• TPSA: 314.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1897.52
LogP ≤ 5	20.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-9-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(4R)-9-bromo-4-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;deuterio(fluoro)methane;methane;tributyl(pyridazin-3-yl)stannane?

The IUPAC name of (4R)-9-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(4R)-9-bromo-4-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;deuterio(fluoro)methane;methane;tributyl(pyridazin-3-yl)stannane (CID 161468304) is (4R)-9-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(4R)-9-bromo-4-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;deuterio(fluoro)methane;methane;tributyl(pyridazin-3-yl)stannane.

What is the SMILES notation for (4R)-9-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(4R)-9-bromo-4-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;deuterio(fluoro)methane;methane;tributyl(pyridazin-3-yl)stannane?

The canonical SMILES for (4R)-9-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(4R)-9-bromo-4-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;deuterio(fluoro)methane;methane;tributyl(pyridazin-3-yl)stannane is C.CCCC[Sn](CCCC)(CCCC)c1cccnn1.Nc1ccc(OC(F)(F)Cl)cc1.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cccnn2)c2c(c1)nc1n2CCC[C@H]1O.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(Br)c2c(c1)nc1n2CCC[C@H]1O.O=C(O)c1cc(Br)c2c(c1)nc1n2CCC[C@H]1O.[2H]CF.

What is the InChIKey of (4R)-9-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(4R)-9-bromo-4-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;deuterio(fluoro)methane;methane;tributyl(pyridazin-3-yl)stannane?

The InChIKey is WCSPWVFIWWMIDO-OOCSDLCVSA-N. The full InChI is InChI=1S/C23H18ClF2N5O3.C19H15BrClF2N3O3.C12H11BrN2O3.C7H6ClF2NO.C4H3N2.3C4H9.CH3F.CH4.Sn/c24-23(25,26)34-15-7-5-14(6-8-15)28-22(33)13-11-16(17-3-1-9-27-30-17)20-18(12-13)29-21-19(32)4-2-10-31(20)21;20-13-8-10(9-14-16(13)26-7-1-2-15(27)17(26)25-14)18(28)24-11-3-5-12(6-4-11)29-19(21,22)23;13-7-4-6(12(17)18)5-8-10(7)15-3-1-2-9(16)11(15)14-8;8-7(9,10)12-6-3-1-5(11)2-4-6;1-2-4-6-5-3-1;3*1-3-4-2;1-2;;/h1,3,5-9,11-12,19,32H,2,4,10H2,(H,28,33);3-6,8-9,15,27H,1-2,7H2,(H,24,28);4-5,9,16H,1-3H2,(H,17,18);1-4H,11H2;1-3H;3*1,3-4H2,2H3;1H3;1H4;/t19-;15-;9-;;;;;;;;/m111......../s1/i;;;;;;;;1D;;.

What are the key properties of (4R)-9-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(4R)-9-bromo-4-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;deuterio(fluoro)methane;methane;tributyl(pyridazin-3-yl)stannane?

(4R)-9-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(4R)-9-bromo-4-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;deuterio(fluoro)methane;methane;tributyl(pyridazin-3-yl)stannane has a molecular weight of 1897.52 g/mol, XLogP of 20.30, 22 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-9-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(4R)-9-bromo-4-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;deuterio(fluoro)methane;methane;tributyl(pyridazin-3-yl)stannane is sourced from PubChem (CID 161468304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).