1-[3-[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]azetidin-1-yl]ethanone

C31H36FN7O3 — CID 166493967

About 1-[3-[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]azetidin-1-yl]ethanone

1-[3-[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]azetidin-1-yl]ethanone (PubChem CID 166493967) has the molecular formula C31H36FN7O3 and a molecular weight of 573.67 g/mol. Its IUPAC name is 1-[3-[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]azetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[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]azetidin-1-yl]ethanone
• PubChem CID: 166493967
• Molecular Formula: C31H36FN7O3
• Molecular Weight: 573.67 g/mol
• Exact Mass: 573.29
• IUPAC Name: 1-[3-[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]azetidin-1-yl]ethanone
• SMILES: COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(C5CN(C(C)=O)C5)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C31H36FN7O3/c1-17(40)37-13-21(14-37)24-7-6-19-9-26(39(29(19)34-24)12-18-4-5-18)30-35-25-8-20(10-27(42-3)28(25)36(30)2)31(41)38-15-22(32)11-23(33)16-38/h6-10,18,21-23H,4-5,11-16,33H2,1-3H3/t22-,23-/m1/s1
• InChIKey: AVZPYGVYGUQCGL-DHIUTWEWSA-N
• XLogP: 3.47
• TPSA: 111.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.67
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[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]azetidin-1-yl]ethanone?

The IUPAC name of 1-[3-[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]azetidin-1-yl]ethanone (CID 166493967) is 1-[3-[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]azetidin-1-yl]ethanone.

What is the SMILES notation for 1-[3-[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]azetidin-1-yl]ethanone?

The canonical SMILES for 1-[3-[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]azetidin-1-yl]ethanone is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(C5CN(C(C)=O)C5)nc4n3CC3CC3)n(C)c12.

What is the InChIKey of 1-[3-[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]azetidin-1-yl]ethanone?

The InChIKey is AVZPYGVYGUQCGL-DHIUTWEWSA-N. The full InChI is InChI=1S/C31H36FN7O3/c1-17(40)37-13-21(14-37)24-7-6-19-9-26(39(29(19)34-24)12-18-4-5-18)30-35-25-8-20(10-27(42-3)28(25)36(30)2)31(41)38-15-22(32)11-23(33)16-38/h6-10,18,21-23H,4-5,11-16,33H2,1-3H3/t22-,23-/m1/s1.

What are the key properties of 1-[3-[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]azetidin-1-yl]ethanone?

1-[3-[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]azetidin-1-yl]ethanone has a molecular weight of 573.67 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[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]azetidin-1-yl]ethanone is sourced from PubChem (CID 166493967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).