N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-fluoro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide

C23H18F4N10O2 — CID 59530403

About N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-fluoro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide

N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-fluoro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide (PubChem CID 59530403) has the molecular formula C23H18F4N10O2 and a molecular weight of 542.46 g/mol. Its IUPAC name is N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-fluoro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-fluoro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide
• PubChem CID: 59530403
• Molecular Formula: C23H18F4N10O2
• Molecular Weight: 542.46 g/mol
• Exact Mass: 542.16
• IUPAC Name: N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-fluoro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide
• SMILES: CCNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Cn2nnnc2C(F)(F)F)nn1-c1ncccc1F
• InChI: InChI=1S/C23H18F4N10O2/c1-3-29-20(38)15-8-13(10-28)7-12(2)18(15)31-21(39)17-9-14(11-36-22(23(25,26)27)32-34-35-36)33-37(17)19-16(24)5-4-6-30-19/h4-9H,3,11H2,1-2H3,(H,29,38)(H,31,39)
• InChIKey: PPUSNYDCFUUHJM-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 156.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.46
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-fluoro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide?

The IUPAC name of N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-fluoro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide (CID 59530403) is N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-fluoro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide.

What is the SMILES notation for N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-fluoro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide?

The canonical SMILES for N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-fluoro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide is CCNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Cn2nnnc2C(F)(F)F)nn1-c1ncccc1F.

What is the InChIKey of N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-fluoro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide?

The InChIKey is PPUSNYDCFUUHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N10O2/c1-3-29-20(38)15-8-13(10-28)7-12(2)18(15)31-21(39)17-9-14(11-36-22(23(25,26)27)32-34-35-36)33-37(17)19-16(24)5-4-6-30-19/h4-9H,3,11H2,1-2H3,(H,29,38)(H,31,39).

What are the key properties of N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-fluoro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide?

N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-fluoro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 542.46 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-fluoro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 59530403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).