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]-1-methylpyridin-2-one

C32H34FN7O3 — CID 166494401

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]-1-methylpyridin-2-one

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]-1-methylpyridin-2-one (PubChem CID 166494401) has the molecular formula C32H34FN7O3 and a molecular weight of 583.67 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]-1-methylpyridin-2-one.

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]-1-methylpyridin-2-one
• PubChem CID: 166494401
• Molecular Formula: C32H34FN7O3
• Molecular Weight: 583.67 g/mol
• Exact Mass: 583.27
• 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]-1-methylpyridin-2-one
• SMILES: COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5ccn(C)c(=O)c5)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C32H34FN7O3/c1-37-9-8-19(13-28(37)41)24-7-6-20-11-26(40(30(20)35-24)15-18-4-5-18)31-36-25-10-21(12-27(43-3)29(25)38(31)2)32(42)39-16-22(33)14-23(34)17-39/h6-13,18,22-23H,4-5,14-17,34H2,1-3H3/t22-,23-/m1/s1
• InChIKey: LDWQWHYIMRBJIR-DHIUTWEWSA-N
• XLogP: 3.89
• TPSA: 113.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.67
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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]-1-methylpyridin-2-one?

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]-1-methylpyridin-2-one (CID 166494401) 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]-1-methylpyridin-2-one.

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]-1-methylpyridin-2-one?

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]-1-methylpyridin-2-one is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5ccn(C)c(=O)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]-1-methylpyridin-2-one?

The InChIKey is LDWQWHYIMRBJIR-DHIUTWEWSA-N. The full InChI is InChI=1S/C32H34FN7O3/c1-37-9-8-19(13-28(37)41)24-7-6-20-11-26(40(30(20)35-24)15-18-4-5-18)31-36-25-10-21(12-27(43-3)29(25)38(31)2)32(42)39-16-22(33)14-23(34)17-39/h6-13,18,22-23H,4-5,14-17,34H2,1-3H3/t22-,23-/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]-1-methylpyridin-2-one?

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]-1-methylpyridin-2-one has a molecular weight of 583.67 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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]-1-methylpyridin-2-one is sourced from PubChem (CID 166494401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).