4-[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]phenyl]azetidin-2-one

C35H36FN7O3 — CID 166494231

About 4-[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]phenyl]azetidin-2-one

4-[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]phenyl]azetidin-2-one (PubChem CID 166494231) has the molecular formula C35H36FN7O3 and a molecular weight of 621.72 g/mol. Its IUPAC name is 4-[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]phenyl]azetidin-2-one.

Molecular Properties

• Compound Name: 4-[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]phenyl]azetidin-2-one
• PubChem CID: 166494231
• Molecular Formula: C35H36FN7O3
• Molecular Weight: 621.72 g/mol
• Exact Mass: 621.29
• IUPAC Name: 4-[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]phenyl]azetidin-2-one
• SMILES: COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5ccc(C6CC(=O)N6)cc5)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C35H36FN7O3/c1-41-32-28(11-23(13-30(32)46-2)35(45)42-17-24(36)14-25(37)18-42)40-34(41)29-12-22-9-10-26(39-33(22)43(29)16-19-3-4-19)20-5-7-21(8-6-20)27-15-31(44)38-27/h5-13,19,24-25,27H,3-4,14-18,37H2,1-2H3,(H,38,44)/t24-,25-,27?/m1/s1
• InChIKey: BQCOXCWMRKCSQU-ATPQGXJXSA-N
• XLogP: 4.75
• TPSA: 120.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.72
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[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]phenyl]azetidin-2-one?

The IUPAC name of 4-[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]phenyl]azetidin-2-one (CID 166494231) is 4-[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]phenyl]azetidin-2-one.

What is the SMILES notation for 4-[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]phenyl]azetidin-2-one?

The canonical SMILES for 4-[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]phenyl]azetidin-2-one is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5ccc(C6CC(=O)N6)cc5)nc4n3CC3CC3)n(C)c12.

What is the InChIKey of 4-[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]phenyl]azetidin-2-one?

The InChIKey is BQCOXCWMRKCSQU-ATPQGXJXSA-N. The full InChI is InChI=1S/C35H36FN7O3/c1-41-32-28(11-23(13-30(32)46-2)35(45)42-17-24(36)14-25(37)18-42)40-34(41)29-12-22-9-10-26(39-33(22)43(29)16-19-3-4-19)20-5-7-21(8-6-20)27-15-31(44)38-27/h5-13,19,24-25,27H,3-4,14-18,37H2,1-2H3,(H,38,44)/t24-,25-,27?/m1/s1.

What are the key properties of 4-[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]phenyl]azetidin-2-one?

4-[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]phenyl]azetidin-2-one has a molecular weight of 621.72 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[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]phenyl]azetidin-2-one is sourced from PubChem (CID 166494231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).