[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]-(2,3-difluorophenyl)methanone

C37H37F2N7O3 — CID 166017600

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]-(2,3-difluorophenyl)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]-(2,3-difluorophenyl)methanone (PubChem CID 166017600) has the molecular formula C37H37F2N7O3 and a molecular weight of 665.75 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]-(2,3-difluorophenyl)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]-(2,3-difluorophenyl)methanone
• PubChem CID: 166017600
• Molecular Formula: C37H37F2N7O3
• Molecular Weight: 665.75 g/mol
• Exact Mass: 665.29
• 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]-(2,3-difluorophenyl)methanone
• SMILES: COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4cccnc4n3CC3CC3)n(CC3CN(C(=O)c4cccc(F)c4F)C3)c12
• InChI: InChI=1S/C37H37F2N7O3/c1-49-30-14-24(36(47)45-19-23-9-10-28(45)32(23)40)12-27-33(30)46(18-21-15-43(16-21)37(48)25-5-2-6-26(38)31(25)39)35(42-27)29-13-22-4-3-11-41-34(22)44(29)17-20-7-8-20/h2-6,11-14,20-21,23,28,32H,7-10,15-19,40H2,1H3/t23?,28?,32-/m1/s1
• InChIKey: QFLSUWCJCRJGAI-BYICHJTDSA-N
• XLogP: 5.08
• TPSA: 111.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.75
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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]-(2,3-difluorophenyl)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]-(2,3-difluorophenyl)methanone (CID 166017600) 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]-(2,3-difluorophenyl)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]-(2,3-difluorophenyl)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]-(2,3-difluorophenyl)methanone is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4cccnc4n3CC3CC3)n(CC3CN(C(=O)c4cccc(F)c4F)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]-(2,3-difluorophenyl)methanone?

The InChIKey is QFLSUWCJCRJGAI-BYICHJTDSA-N. The full InChI is InChI=1S/C37H37F2N7O3/c1-49-30-14-24(36(47)45-19-23-9-10-28(45)32(23)40)12-27-33(30)46(18-21-15-43(16-21)37(48)25-5-2-6-26(38)31(25)39)35(42-27)29-13-22-4-3-11-41-34(22)44(29)17-20-7-8-20/h2-6,11-14,20-21,23,28,32H,7-10,15-19,40H2,1H3/t23?,28?,32-/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]-(2,3-difluorophenyl)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]-(2,3-difluorophenyl)methanone has a molecular weight of 665.75 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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]-(2,3-difluorophenyl)methanone is sourced from PubChem (CID 166017600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).