N-[2-[5-[(1R,4R,6R)-6-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide

C29H33F2N7O4S — CID 170672673

IUPACN-[2-[5-[(1R,4R,6R)-6-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide
SMILESCOc1cc(C(=O)N2C[C@@H]3C[C@@H](N)[C@H]2C3)cc2nc(-c3cc4ccc(N(C(F)F)S(C)(=O)=O)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C29H33F2N7O4S/c1-35-25-20(10-18(12-23(25)42-2)28(39)37-14-16-8-19(32)21(37)9-16)33-27(35)22-11-17-6-7-24(38(29(30)31)43(3,40)41)34-26(17)36(22)13-15-4-5-15/h6-7,10-12,15-16,19,21,29H,4-5,8-9,13-14,32H2,1-3H3/t16-,19-,21-/m1/s1
InChIKeyGQBSSFUWUMHSMI-OZOXKJRCSA-N
MW613.69 g/mol
LogP3.56
Rot. Bonds8

About N-[2-[5-[(1R,4R,6R)-6-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide

N-[2-[5-[(1R,4R,6R)-6-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide (PubChem CID 170672673) has the molecular formula C29H33F2N7O4S and a molecular weight of 613.69 g/mol. Its IUPAC name is N-[2-[5-[(1R,4R,6R)-6-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-[5-[(1R,4R,6R)-6-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide
PubChem CID170672673
Molecular FormulaC29H33F2N7O4S
Molecular Weight613.69 g/mol
Exact Mass613.23
IUPAC NameN-[2-[5-[(1R,4R,6R)-6-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide
SMILESCOc1cc(C(=O)N2C[C@@H]3C[C@@H](N)[C@H]2C3)cc2nc(-c3cc4ccc(N(C(F)F)S(C)(=O)=O)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C29H33F2N7O4S/c1-35-25-20(10-18(12-23(25)42-2)28(39)37-14-16-8-19(32)21(37)9-16)33-27(35)22-11-17-6-7-24(38(29(30)31)43(3,40)41)34-26(17)36(22)13-15-4-5-15/h6-7,10-12,15-16,19,21,29H,4-5,8-9,13-14,32H2,1-3H3/t16-,19-,21-/m1/s1
InChIKeyGQBSSFUWUMHSMI-OZOXKJRCSA-N
XLogP3.56
TPSA128.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.69
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze N-[2-[5-[(1R,4R,6R)-6-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide with MolForge

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Related Compounds

N-[2-[5-[(1R,2R,5R)-2-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide
CID 167416660
N-[2-[7-[(1R,4S,6S)-6-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide
CID 167135086
N-[2-[5-[(2S,5R)-5-amino-2-methylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylmethanesulfonamide
CID 164554316
[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(4S,6S)-6-(dimethylamino)-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 166764246
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[2-methyl-4-(methylsulfonylmethyl)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166494488
(5-amino-2-methylpiperidin-1-yl)-[2-[1-(cyclopropylmethyl)-6-[cyclopropyl(methylsulfanyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 164554431
[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(6S)-6-methyl-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 145329831
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-fluoro-4-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166493857
N-[2-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-ethylcyclopropanesulfonamide
CID 167416859
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-hydroxycyclobutyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166494348
[(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 134482158
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(5-hydroxy-2-methylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166493748

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(1R,4R,6R)-6-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide?
The IUPAC name of N-[2-[5-[(1R,4R,6R)-6-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide (CID 170672673) is N-[2-[5-[(1R,4R,6R)-6-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide.
What is the SMILES notation for N-[2-[5-[(1R,4R,6R)-6-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide?
The canonical SMILES for N-[2-[5-[(1R,4R,6R)-6-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide is COc1cc(C(=O)N2C[C@@H]3C[C@@H](N)[C@H]2C3)cc2nc(-c3cc4ccc(N(C(F)F)S(C)(=O)=O)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of N-[2-[5-[(1R,4R,6R)-6-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide?
The InChIKey is GQBSSFUWUMHSMI-OZOXKJRCSA-N. The full InChI is InChI=1S/C29H33F2N7O4S/c1-35-25-20(10-18(12-23(25)42-2)28(39)37-14-16-8-19(32)21(37)9-16)33-27(35)22-11-17-6-7-24(38(29(30)31)43(3,40)41)34-26(17)36(22)13-15-4-5-15/h6-7,10-12,15-16,19,21,29H,4-5,8-9,13-14,32H2,1-3H3/t16-,19-,21-/m1/s1.
What are the key properties of N-[2-[5-[(1R,4R,6R)-6-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide?
N-[2-[5-[(1R,4R,6R)-6-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide has a molecular weight of 613.69 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(1R,4R,6R)-6-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide is sourced from PubChem (CID 170672673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).