2-[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]-6-fluorobenzoic acid

C34H33FN6O4 — CID 166494070

About 2-[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]-6-fluorobenzoic acid

2-[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]-6-fluorobenzoic acid (PubChem CID 166494070) has the molecular formula C34H33FN6O4 and a molecular weight of 608.67 g/mol. Its IUPAC name is 2-[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]-6-fluorobenzoic acid.

Molecular Properties

• Compound Name: 2-[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]-6-fluorobenzoic acid
• PubChem CID: 166494070
• Molecular Formula: C34H33FN6O4
• Molecular Weight: 608.67 g/mol
• Exact Mass: 608.25
• IUPAC Name: 2-[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]-6-fluorobenzoic acid
• SMILES: COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5cccc(F)c5C(=O)O)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C34H33FN6O4/c1-39-30-24(12-20(14-27(30)45-2)33(42)41-16-19-9-11-25(41)29(19)36)38-32(39)26-13-18-8-10-23(37-31(18)40(26)15-17-6-7-17)21-4-3-5-22(35)28(21)34(43)44/h3-5,8,10,12-14,17,19,25,29H,6-7,9,11,15-16,36H2,1-2H3,(H,43,44)/t19?,25?,29-/m1/s1
• InChIKey: LPNYEVWDKZNWTL-LDZQUKMZSA-N
• XLogP: 5.07
• TPSA: 128.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.67
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[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]-6-fluorobenzoic acid?

The IUPAC name of 2-[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]-6-fluorobenzoic acid (CID 166494070) is 2-[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]-6-fluorobenzoic acid.

What is the SMILES notation for 2-[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]-6-fluorobenzoic acid?

The canonical SMILES for 2-[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]-6-fluorobenzoic acid is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5cccc(F)c5C(=O)O)nc4n3CC3CC3)n(C)c12.

What is the InChIKey of 2-[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]-6-fluorobenzoic acid?

The InChIKey is LPNYEVWDKZNWTL-LDZQUKMZSA-N. The full InChI is InChI=1S/C34H33FN6O4/c1-39-30-24(12-20(14-27(30)45-2)33(42)41-16-19-9-11-25(41)29(19)36)38-32(39)26-13-18-8-10-23(37-31(18)40(26)15-17-6-7-17)21-4-3-5-22(35)28(21)34(43)44/h3-5,8,10,12-14,17,19,25,29H,6-7,9,11,15-16,36H2,1-2H3,(H,43,44)/t19?,25?,29-/m1/s1.

What are the key properties of 2-[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]-6-fluorobenzoic acid?

2-[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]-6-fluorobenzoic acid has a molecular weight of 608.67 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]-6-fluorobenzoic acid is sourced from PubChem (CID 166494070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).