5-[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]-4-methylpyridine-2-carboxamide

C33H35FN8O3 — CID 166494273

About 5-[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]-4-methylpyridine-2-carboxamide

5-[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]-4-methylpyridine-2-carboxamide (PubChem CID 166494273) has the molecular formula C33H35FN8O3 and a molecular weight of 610.69 g/mol. Its IUPAC name is 5-[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]-4-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[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]-4-methylpyridine-2-carboxamide
• PubChem CID: 166494273
• Molecular Formula: C33H35FN8O3
• Molecular Weight: 610.69 g/mol
• Exact Mass: 610.28
• IUPAC Name: 5-[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]-4-methylpyridine-2-carboxamide
• SMILES: COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5cnc(C(N)=O)cc5C)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C33H35FN8O3/c1-17-8-26(30(36)43)37-13-23(17)24-7-6-19-10-27(42(31(19)38-24)14-18-4-5-18)32-39-25-9-20(11-28(45-3)29(25)40(32)2)33(44)41-15-21(34)12-22(35)16-41/h6-11,13,18,21-22H,4-5,12,14-16,35H2,1-3H3,(H2,36,43)/t21-,22-/m1/s1
• InChIKey: ISIFSIGATKDBAS-FGZHOGPDSA-N
• XLogP: 3.99
• TPSA: 147.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.69
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[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]-4-methylpyridine-2-carboxamide?

The IUPAC name of 5-[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]-4-methylpyridine-2-carboxamide (CID 166494273) is 5-[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]-4-methylpyridine-2-carboxamide.

What is the SMILES notation for 5-[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]-4-methylpyridine-2-carboxamide?

The canonical SMILES for 5-[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]-4-methylpyridine-2-carboxamide is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5cnc(C(N)=O)cc5C)nc4n3CC3CC3)n(C)c12.

What is the InChIKey of 5-[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]-4-methylpyridine-2-carboxamide?

The InChIKey is ISIFSIGATKDBAS-FGZHOGPDSA-N. The full InChI is InChI=1S/C33H35FN8O3/c1-17-8-26(30(36)43)37-13-23(17)24-7-6-19-10-27(42(31(19)38-24)14-18-4-5-18)32-39-25-9-20(11-28(45-3)29(25)40(32)2)33(44)41-15-21(34)12-22(35)16-41/h6-11,13,18,21-22H,4-5,12,14-16,35H2,1-3H3,(H2,36,43)/t21-,22-/m1/s1.

What are the key properties of 5-[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]-4-methylpyridine-2-carboxamide?

5-[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]-4-methylpyridine-2-carboxamide has a molecular weight of 610.69 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[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]-4-methylpyridine-2-carboxamide is sourced from PubChem (CID 166494273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).