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

C33H32N8O2 — CID 166493905

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

4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]pyridine-2-carbonitrile (PubChem CID 166493905) has the molecular formula C33H32N8O2 and a molecular weight of 572.67 g/mol. Its IUPAC name is 4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]pyridine-2-carbonitrile
• PubChem CID: 166493905
• Molecular Formula: C33H32N8O2
• Molecular Weight: 572.67 g/mol
• Exact Mass: 572.26
• IUPAC Name: 4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]pyridine-2-carbonitrile
• SMILES: COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccnc(C#N)c5)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C33H32N8O2/c1-39-30-25(12-22(14-28(30)43-2)33(42)41-17-21-6-8-26(41)29(21)35)38-32(39)27-13-20-5-7-24(19-9-10-36-23(11-19)15-34)37-31(20)40(27)16-18-3-4-18/h5,7,9-14,18,21,26,29H,3-4,6,8,16-17,35H2,1-2H3/t21?,26?,29-/m1/s1
• InChIKey: WNYWXQYMYPWCOV-GNTVVGMTSA-N
• XLogP: 4.50
• TPSA: 127.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.67
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]pyridine-2-carbonitrile?

The IUPAC name of 4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]pyridine-2-carbonitrile (CID 166493905) is 4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]pyridine-2-carbonitrile.

What is the SMILES notation for 4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]pyridine-2-carbonitrile?

The canonical SMILES for 4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]pyridine-2-carbonitrile is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccnc(C#N)c5)nc4n3CC3CC3)n(C)c12.

What is the InChIKey of 4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]pyridine-2-carbonitrile?

The InChIKey is WNYWXQYMYPWCOV-GNTVVGMTSA-N. The full InChI is InChI=1S/C33H32N8O2/c1-39-30-25(12-22(14-28(30)43-2)33(42)41-17-21-6-8-26(41)29(21)35)38-32(39)27-13-20-5-7-24(19-9-10-36-23(11-19)15-34)37-31(20)40(27)16-18-3-4-18/h5,7,9-14,18,21,26,29H,3-4,6,8,16-17,35H2,1-2H3/t21?,26?,29-/m1/s1.

What are the key properties of 4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]pyridine-2-carbonitrile?

4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]pyridine-2-carbonitrile has a molecular weight of 572.67 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 166493905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).