N-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6-chloropyridine-3-carboxamide

C36H39ClN8O3 — CID 171034460

About N-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6-chloropyridine-3-carboxamide

N-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6-chloropyridine-3-carboxamide (PubChem CID 171034460) has the molecular formula C36H39ClN8O3 and a molecular weight of 667.21 g/mol. Its IUPAC name is N-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6-chloropyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6-chloropyridine-3-carboxamide
• PubChem CID: 171034460
• Molecular Formula: C36H39ClN8O3
• Molecular Weight: 667.21 g/mol
• Exact Mass: 666.28
• IUPAC Name: N-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6-chloropyridine-3-carboxamide
• SMILES: COc1cc(C(=O)N2C[C@H](N)[C@H]3CC[C@@H]2C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)c5ccc(Cl)nc5)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C36H39ClN8O3/c1-19(40-35(46)23-8-11-31(37)39-16-23)27-10-7-22-14-29(45(33(22)41-27)17-20-4-5-20)34-42-28-13-24(15-30(48-3)32(28)43(34)2)36(47)44-18-26(38)21-6-9-25(44)12-21/h7-8,10-11,13-16,19-21,25-26H,4-6,9,12,17-18,38H2,1-3H3,(H,40,46)/t19-,21+,25-,26+/m1/s1
• InChIKey: JLMXHLBHJXINQD-CZOQGKOKSA-N
• XLogP: 5.50
• TPSA: 133.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.21
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6-chloropyridine-3-carboxamide?

The IUPAC name of N-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6-chloropyridine-3-carboxamide (CID 171034460) is N-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6-chloropyridine-3-carboxamide.

What is the SMILES notation for N-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6-chloropyridine-3-carboxamide?

The canonical SMILES for N-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6-chloropyridine-3-carboxamide is COc1cc(C(=O)N2C[C@H](N)[C@H]3CC[C@@H]2C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)c5ccc(Cl)nc5)nc4n3CC3CC3)n(C)c12.

What is the InChIKey of N-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6-chloropyridine-3-carboxamide?

The InChIKey is JLMXHLBHJXINQD-CZOQGKOKSA-N. The full InChI is InChI=1S/C36H39ClN8O3/c1-19(40-35(46)23-8-11-31(37)39-16-23)27-10-7-22-14-29(45(33(22)41-27)17-20-4-5-20)34-42-28-13-24(15-30(48-3)32(28)43(34)2)36(47)44-18-26(38)21-6-9-25(44)12-21/h7-8,10-11,13-16,19-21,25-26H,4-6,9,12,17-18,38H2,1-3H3,(H,40,46)/t19-,21+,25-,26+/m1/s1.

What are the key properties of N-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6-chloropyridine-3-carboxamide?

N-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6-chloropyridine-3-carboxamide has a molecular weight of 667.21 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6-chloropyridine-3-carboxamide is sourced from PubChem (CID 171034460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).