N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-2-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]quinoline-8-carboxamide

C27H19F3N6O2 — CID 176741235

About N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-2-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]quinoline-8-carboxamide

N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-2-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]quinoline-8-carboxamide (PubChem CID 176741235) has the molecular formula C27H19F3N6O2 and a molecular weight of 516.48 g/mol. Its IUPAC name is N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-2-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-2-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]quinoline-8-carboxamide
• PubChem CID: 176741235
• Molecular Formula: C27H19F3N6O2
• Molecular Weight: 516.48 g/mol
• Exact Mass: 516.15
• IUPAC Name: N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-2-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]quinoline-8-carboxamide
• SMILES: C[C@H](NC(=O)c1ccc2c(c1)c1nn(C)cc1c(=O)n2-c1ccc(C(F)(F)F)cc1)c1cccc(C#N)n1
• InChI: InChI=1S/C27H19F3N6O2/c1-15(22-5-3-4-18(13-31)33-22)32-25(37)16-6-11-23-20(12-16)24-21(14-35(2)34-24)26(38)36(23)19-9-7-17(8-10-19)27(28,29)30/h3-12,14-15H,1-2H3,(H,32,37)/t15-/m0/s1
• InChIKey: BHYNHNATTVFUBA-HNNXBMFYSA-N
• XLogP: 4.65
• TPSA: 105.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.48
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-2-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]quinoline-8-carboxamide?

The IUPAC name of N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-2-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]quinoline-8-carboxamide (CID 176741235) is N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-2-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]quinoline-8-carboxamide.

What is the SMILES notation for N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-2-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]quinoline-8-carboxamide?

The canonical SMILES for N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-2-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]quinoline-8-carboxamide is C[C@H](NC(=O)c1ccc2c(c1)c1nn(C)cc1c(=O)n2-c1ccc(C(F)(F)F)cc1)c1cccc(C#N)n1.

What is the InChIKey of N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-2-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]quinoline-8-carboxamide?

The InChIKey is BHYNHNATTVFUBA-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H19F3N6O2/c1-15(22-5-3-4-18(13-31)33-22)32-25(37)16-6-11-23-20(12-16)24-21(14-35(2)34-24)26(38)36(23)19-9-7-17(8-10-19)27(28,29)30/h3-12,14-15H,1-2H3,(H,32,37)/t15-/m0/s1.

What are the key properties of N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-2-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]quinoline-8-carboxamide?

N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-2-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]quinoline-8-carboxamide has a molecular weight of 516.48 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-2-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]quinoline-8-carboxamide is sourced from PubChem (CID 176741235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).