[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(6-chloro-3-pyridinyl)methanone

C36H37ClN8O3 — CID 166017472

About [3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(6-chloro-3-pyridinyl)methanone

[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(6-chloro-3-pyridinyl)methanone (PubChem CID 166017472) has the molecular formula C36H37ClN8O3 and a molecular weight of 665.20 g/mol. Its IUPAC name is [3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(6-chloro-3-pyridinyl)methanone.

Molecular Properties

• Compound Name: [3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(6-chloro-3-pyridinyl)methanone
• PubChem CID: 166017472
• Molecular Formula: C36H37ClN8O3
• Molecular Weight: 665.20 g/mol
• Exact Mass: 664.27
• IUPAC Name: [3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(6-chloro-3-pyridinyl)methanone
• SMILES: COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4cccnc4n3CC3CC3)n(CC3CN(C(=O)c4ccc(Cl)nc4)C3)c12
• InChI: InChI=1S/C36H37ClN8O3/c1-48-29-13-25(36(47)44-19-24-6-8-27(44)31(24)38)11-26-32(29)45(18-21-15-42(16-21)35(46)23-7-9-30(37)40-14-23)34(41-26)28-12-22-3-2-10-39-33(22)43(28)17-20-4-5-20/h2-3,7,9-14,20-21,24,27,31H,4-6,8,15-19,38H2,1H3/t24?,27?,31-/m1/s1
• InChIKey: RCDDMPLKPOJBKI-MOBAFLLYSA-N
• XLogP: 4.85
• TPSA: 124.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.20
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
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 [3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(6-chloro-3-pyridinyl)methanone?

The IUPAC name of [3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(6-chloro-3-pyridinyl)methanone (CID 166017472) is [3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(6-chloro-3-pyridinyl)methanone.

What is the SMILES notation for [3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(6-chloro-3-pyridinyl)methanone?

The canonical SMILES for [3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(6-chloro-3-pyridinyl)methanone is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4cccnc4n3CC3CC3)n(CC3CN(C(=O)c4ccc(Cl)nc4)C3)c12.

What is the InChIKey of [3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(6-chloro-3-pyridinyl)methanone?

The InChIKey is RCDDMPLKPOJBKI-MOBAFLLYSA-N. The full InChI is InChI=1S/C36H37ClN8O3/c1-48-29-13-25(36(47)44-19-24-6-8-27(44)31(24)38)11-26-32(29)45(18-21-15-42(16-21)35(46)23-7-9-30(37)40-14-23)34(41-26)28-12-22-3-2-10-39-33(22)43(28)17-20-4-5-20/h2-3,7,9-14,20-21,24,27,31H,4-6,8,15-19,38H2,1H3/t24?,27?,31-/m1/s1.

What are the key properties of [3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(6-chloro-3-pyridinyl)methanone?

[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(6-chloro-3-pyridinyl)methanone has a molecular weight of 665.20 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(6-chloro-3-pyridinyl)methanone is sourced from PubChem (CID 166017472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).