4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-chlorobenzamide

C33H33ClFN7O3 — CID 166494489

About 4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-chlorobenzamide

4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-chlorobenzamide (PubChem CID 166494489) has the molecular formula C33H33ClFN7O3 and a molecular weight of 630.12 g/mol. Its IUPAC name is 4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-chlorobenzamide.

Molecular Properties

• Compound Name: 4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-chlorobenzamide
• PubChem CID: 166494489
• Molecular Formula: C33H33ClFN7O3
• Molecular Weight: 630.12 g/mol
• Exact Mass: 629.23
• IUPAC Name: 4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-chlorobenzamide
• SMILES: COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5ccc(C(N)=O)c(Cl)c5)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C33H33ClFN7O3/c1-40-29-26(10-20(12-28(29)45-2)33(44)41-15-21(35)13-22(36)16-41)39-32(40)27-11-19-6-8-25(38-31(19)42(27)14-17-3-4-17)18-5-7-23(30(37)43)24(34)9-18/h5-12,17,21-22H,3-4,13-16,36H2,1-2H3,(H2,37,43)/t21-,22-/m1/s1
• InChIKey: PTRZXOJBZYBLDT-FGZHOGPDSA-N
• XLogP: 4.94
• TPSA: 134.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.12
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-chlorobenzamide (CID 166494489) is 4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-chlorobenzamide.

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

The canonical SMILES for 4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-chlorobenzamide is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5ccc(C(N)=O)c(Cl)c5)nc4n3CC3CC3)n(C)c12.

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

The InChIKey is PTRZXOJBZYBLDT-FGZHOGPDSA-N. The full InChI is InChI=1S/C33H33ClFN7O3/c1-40-29-26(10-20(12-28(29)45-2)33(44)41-15-21(35)13-22(36)16-41)39-32(40)27-11-19-6-8-25(38-31(19)42(27)14-17-3-4-17)18-5-7-23(30(37)43)24(34)9-18/h5-12,17,21-22H,3-4,13-16,36H2,1-2H3,(H2,37,43)/t21-,22-/m1/s1.

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

4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-chlorobenzamide has a molecular weight of 630.12 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-chlorobenzamide is sourced from PubChem (CID 166494489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).