3-(4-cyanopiperidin-1-yl)-N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-λ6-sulfanyl)benzamide

C31H28F5N7OS — CID 71667402

About 3-(4-cyanopiperidin-1-yl)-N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-λ6-sulfanyl)benzamide

3-(4-cyanopiperidin-1-yl)-N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-λ6-sulfanyl)benzamide (PubChem CID 71667402) has the molecular formula C31H28F5N7OS and a molecular weight of 641.67 g/mol. Its IUPAC name is 3-(4-cyanopiperidin-1-yl)-N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-λ6-sulfanyl)benzamide.

Molecular Properties

• Compound Name: 3-(4-cyanopiperidin-1-yl)-N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-λ6-sulfanyl)benzamide
• PubChem CID: 71667402
• Molecular Formula: C31H28F5N7OS
• Molecular Weight: 641.67 g/mol
• Exact Mass: 641.20
• IUPAC Name: 3-(4-cyanopiperidin-1-yl)-N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-λ6-sulfanyl)benzamide
• SMILES: Cc1cc(C)c(-n2ccn3nc(-c4cccnc4)cc23)cc1NC(=O)c1cc(N2CCC(C#N)CC2)cc(S(F)(F)(F)(F)F)c1
• InChI: InChI=1S/C31H28F5N7OS/c1-20-12-21(2)29(42-10-11-43-30(42)17-28(40-43)23-4-3-7-38-19-23)16-27(20)39-31(44)24-13-25(41-8-5-22(18-37)6-9-41)15-26(14-24)45(32,33,34,35)36/h3-4,7,10-17,19,22H,5-6,8-9H2,1-2H3,(H,39,44)
• InChIKey: QUIJRXXPYFHMFY-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 91.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.67
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanopiperidin-1-yl)-N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-λ6-sulfanyl)benzamide?

The IUPAC name of 3-(4-cyanopiperidin-1-yl)-N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-λ6-sulfanyl)benzamide (CID 71667402) is 3-(4-cyanopiperidin-1-yl)-N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-λ6-sulfanyl)benzamide.

What is the SMILES notation for 3-(4-cyanopiperidin-1-yl)-N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-λ6-sulfanyl)benzamide?

The canonical SMILES for 3-(4-cyanopiperidin-1-yl)-N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-λ6-sulfanyl)benzamide is Cc1cc(C)c(-n2ccn3nc(-c4cccnc4)cc23)cc1NC(=O)c1cc(N2CCC(C#N)CC2)cc(S(F)(F)(F)(F)F)c1.

What is the InChIKey of 3-(4-cyanopiperidin-1-yl)-N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-λ6-sulfanyl)benzamide?

The InChIKey is QUIJRXXPYFHMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F5N7OS/c1-20-12-21(2)29(42-10-11-43-30(42)17-28(40-43)23-4-3-7-38-19-23)16-27(20)39-31(44)24-13-25(41-8-5-22(18-37)6-9-41)15-26(14-24)45(32,33,34,35)36/h3-4,7,10-17,19,22H,5-6,8-9H2,1-2H3,(H,39,44).

What are the key properties of 3-(4-cyanopiperidin-1-yl)-N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-λ6-sulfanyl)benzamide?

3-(4-cyanopiperidin-1-yl)-N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-λ6-sulfanyl)benzamide has a molecular weight of 641.67 g/mol, XLogP of 8.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-cyanopiperidin-1-yl)-N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-λ6-sulfanyl)benzamide is sourced from PubChem (CID 71667402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).