4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]benzamide

C32H32FN7O2 — CID 166494343

About 4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]benzamide

4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]benzamide (PubChem CID 166494343) has the molecular formula C32H32FN7O2 and a molecular weight of 565.65 g/mol. Its IUPAC name is 4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]benzamide.

Molecular Properties

• Compound Name: 4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]benzamide
• PubChem CID: 166494343
• Molecular Formula: C32H32FN7O2
• Molecular Weight: 565.65 g/mol
• Exact Mass: 565.26
• IUPAC Name: 4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]benzamide
• SMILES: Cn1c(-c2cc3ccc(-c4ccc(C(N)=O)cc4)nc3n2CC2CC2)nc2cc(C(=O)N3C[C@H](N)C[C@@H](F)C3)ccc21
• InChI: InChI=1S/C32H32FN7O2/c1-38-27-11-9-22(32(42)39-16-23(33)14-24(34)17-39)12-26(27)37-31(38)28-13-21-8-10-25(19-4-6-20(7-5-19)29(35)41)36-30(21)40(28)15-18-2-3-18/h4-13,18,23-24H,2-3,14-17,34H2,1H3,(H2,35,41)/t23-,24-/m1/s1
• InChIKey: HSMYDCUFPOGKDP-DNQXCXABSA-N
• XLogP: 4.28
• TPSA: 125.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.65
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]benzamide?

The IUPAC name of 4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]benzamide (CID 166494343) is 4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]benzamide.

What is the SMILES notation for 4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]benzamide?

The canonical SMILES for 4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]benzamide is Cn1c(-c2cc3ccc(-c4ccc(C(N)=O)cc4)nc3n2CC2CC2)nc2cc(C(=O)N3C[C@H](N)C[C@@H](F)C3)ccc21.

What is the InChIKey of 4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]benzamide?

The InChIKey is HSMYDCUFPOGKDP-DNQXCXABSA-N. The full InChI is InChI=1S/C32H32FN7O2/c1-38-27-11-9-22(32(42)39-16-23(33)14-24(34)17-39)12-26(27)37-31(38)28-13-21-8-10-25(19-4-6-20(7-5-19)29(35)41)36-30(21)40(28)15-18-2-3-18/h4-13,18,23-24H,2-3,14-17,34H2,1H3,(H2,35,41)/t23-,24-/m1/s1.

What are the key properties of 4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]benzamide?

4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]benzamide has a molecular weight of 565.65 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]benzamide is sourced from PubChem (CID 166494343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).