6-[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]-3-(3-hydroxy-2-oxopyrrolidin-1-yl)-1H-pyridin-2-one

C35H37FN8O5 — CID 166493867

About 6-[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]-3-(3-hydroxy-2-oxopyrrolidin-1-yl)-1H-pyridin-2-one

6-[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]-3-(3-hydroxy-2-oxopyrrolidin-1-yl)-1H-pyridin-2-one (PubChem CID 166493867) has the molecular formula C35H37FN8O5 and a molecular weight of 668.73 g/mol. Its IUPAC name is 6-[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]-3-(3-hydroxy-2-oxopyrrolidin-1-yl)-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 6-[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]-3-(3-hydroxy-2-oxopyrrolidin-1-yl)-1H-pyridin-2-one
• PubChem CID: 166493867
• Molecular Formula: C35H37FN8O5
• Molecular Weight: 668.73 g/mol
• Exact Mass: 668.29
• IUPAC Name: 6-[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]-3-(3-hydroxy-2-oxopyrrolidin-1-yl)-1H-pyridin-2-one
• SMILES: COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5ccc(N6CCC(O)C6=O)c(=O)[nH]5)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C35H37FN8O5/c1-41-30-25(11-20(13-29(30)49-2)34(47)42-16-21(36)14-22(37)17-42)39-32(41)27-12-19-5-6-23(38-31(19)44(27)15-18-3-4-18)24-7-8-26(33(46)40-24)43-10-9-28(45)35(43)48/h5-8,11-13,18,21-22,28,45H,3-4,9-10,14-17,37H2,1-2H3,(H,40,46)/t21-,22-,28?/m1/s1
• InChIKey: DYTIJJJDSAWTEX-FAVQVMMGSA-N
• XLogP: 2.97
• TPSA: 164.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.73
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[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]-3-(3-hydroxy-2-oxopyrrolidin-1-yl)-1H-pyridin-2-one?

The IUPAC name of 6-[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]-3-(3-hydroxy-2-oxopyrrolidin-1-yl)-1H-pyridin-2-one (CID 166493867) is 6-[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]-3-(3-hydroxy-2-oxopyrrolidin-1-yl)-1H-pyridin-2-one.

What is the SMILES notation for 6-[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]-3-(3-hydroxy-2-oxopyrrolidin-1-yl)-1H-pyridin-2-one?

The canonical SMILES for 6-[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]-3-(3-hydroxy-2-oxopyrrolidin-1-yl)-1H-pyridin-2-one is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5ccc(N6CCC(O)C6=O)c(=O)[nH]5)nc4n3CC3CC3)n(C)c12.

What is the InChIKey of 6-[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]-3-(3-hydroxy-2-oxopyrrolidin-1-yl)-1H-pyridin-2-one?

The InChIKey is DYTIJJJDSAWTEX-FAVQVMMGSA-N. The full InChI is InChI=1S/C35H37FN8O5/c1-41-30-25(11-20(13-29(30)49-2)34(47)42-16-21(36)14-22(37)17-42)39-32(41)27-12-19-5-6-23(38-31(19)44(27)15-18-3-4-18)24-7-8-26(33(46)40-24)43-10-9-28(45)35(43)48/h5-8,11-13,18,21-22,28,45H,3-4,9-10,14-17,37H2,1-2H3,(H,40,46)/t21-,22-,28?/m1/s1.

What are the key properties of 6-[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]-3-(3-hydroxy-2-oxopyrrolidin-1-yl)-1H-pyridin-2-one?

6-[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]-3-(3-hydroxy-2-oxopyrrolidin-1-yl)-1H-pyridin-2-one has a molecular weight of 668.73 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[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]-3-(3-hydroxy-2-oxopyrrolidin-1-yl)-1H-pyridin-2-one is sourced from PubChem (CID 166493867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).