7-[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]-1H-quinolin-2-one

C35H34FN7O3 — CID 166493406

About 7-[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]-1H-quinolin-2-one

7-[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]-1H-quinolin-2-one (PubChem CID 166493406) has the molecular formula C35H34FN7O3 and a molecular weight of 619.70 g/mol. Its IUPAC name is 7-[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]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 7-[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]-1H-quinolin-2-one
• PubChem CID: 166493406
• Molecular Formula: C35H34FN7O3
• Molecular Weight: 619.70 g/mol
• Exact Mass: 619.27
• IUPAC Name: 7-[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]-1H-quinolin-2-one
• SMILES: COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5ccc6ccc(=O)[nH]c6c5)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C35H34FN7O3/c1-41-32-28(12-23(14-30(32)46-2)35(45)42-17-24(36)15-25(37)18-42)40-34(41)29-13-22-7-9-26(39-33(22)43(29)16-19-3-4-19)21-6-5-20-8-10-31(44)38-27(20)11-21/h5-14,19,24-25H,3-4,15-18,37H2,1-2H3,(H,38,44)/t24-,25-/m1/s1
• InChIKey: PVFMBEYUIIVURN-JWQCQUIFSA-N
• XLogP: 5.03
• TPSA: 124.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.70
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[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]-1H-quinolin-2-one?

The IUPAC name of 7-[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]-1H-quinolin-2-one (CID 166493406) is 7-[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]-1H-quinolin-2-one.

What is the SMILES notation for 7-[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]-1H-quinolin-2-one?

The canonical SMILES for 7-[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]-1H-quinolin-2-one is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5ccc6ccc(=O)[nH]c6c5)nc4n3CC3CC3)n(C)c12.

What is the InChIKey of 7-[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]-1H-quinolin-2-one?

The InChIKey is PVFMBEYUIIVURN-JWQCQUIFSA-N. The full InChI is InChI=1S/C35H34FN7O3/c1-41-32-28(12-23(14-30(32)46-2)35(45)42-17-24(36)15-25(37)18-42)40-34(41)29-13-22-7-9-26(39-33(22)43(29)16-19-3-4-19)21-6-5-20-8-10-31(44)38-27(20)11-21/h5-14,19,24-25H,3-4,15-18,37H2,1-2H3,(H,38,44)/t24-,25-/m1/s1.

What are the key properties of 7-[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]-1H-quinolin-2-one?

7-[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]-1H-quinolin-2-one has a molecular weight of 619.70 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[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]-1H-quinolin-2-one is sourced from PubChem (CID 166493406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).