2-[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]phenyl]acetic acid

C35H36N6O4 — CID 166493868

About 2-[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]phenyl]acetic acid

2-[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]phenyl]acetic acid (PubChem CID 166493868) has the molecular formula C35H36N6O4 and a molecular weight of 604.71 g/mol. Its IUPAC name is 2-[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]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[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]phenyl]acetic acid
• PubChem CID: 166493868
• Molecular Formula: C35H36N6O4
• Molecular Weight: 604.71 g/mol
• Exact Mass: 604.28
• IUPAC Name: 2-[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]phenyl]acetic acid
• SMILES: COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc(CC(=O)O)cc5)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C35H36N6O4/c1-39-32-26(14-24(16-29(32)45-2)35(44)41-18-23-10-12-27(41)31(23)36)38-34(39)28-15-22-9-11-25(37-33(22)40(28)17-20-3-4-20)21-7-5-19(6-8-21)13-30(42)43/h5-9,11,14-16,20,23,27,31H,3-4,10,12-13,17-18,36H2,1-2H3,(H,42,43)/t23?,27?,31-/m1/s1
• InChIKey: PBOPTXINZBERHK-XBPDSQQVSA-N
• XLogP: 4.86
• TPSA: 128.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.71
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[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]phenyl]acetic acid?

The IUPAC name of 2-[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]phenyl]acetic acid (CID 166493868) is 2-[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]phenyl]acetic acid.

What is the SMILES notation for 2-[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]phenyl]acetic acid?

The canonical SMILES for 2-[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]phenyl]acetic acid is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc(CC(=O)O)cc5)nc4n3CC3CC3)n(C)c12.

What is the InChIKey of 2-[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]phenyl]acetic acid?

The InChIKey is PBOPTXINZBERHK-XBPDSQQVSA-N. The full InChI is InChI=1S/C35H36N6O4/c1-39-32-26(14-24(16-29(32)45-2)35(44)41-18-23-10-12-27(41)31(23)36)38-34(39)28-15-22-9-11-25(37-33(22)40(28)17-20-3-4-20)21-7-5-19(6-8-21)13-30(42)43/h5-9,11,14-16,20,23,27,31H,3-4,10,12-13,17-18,36H2,1-2H3,(H,42,43)/t23?,27?,31-/m1/s1.

What are the key properties of 2-[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]phenyl]acetic acid?

2-[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]phenyl]acetic acid has a molecular weight of 604.71 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]phenyl]acetic acid is sourced from PubChem (CID 166493868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).