3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-N-[4-chloro-2-methyl-6-(oxetan-3-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

C25H18Cl2F6N8O3 — CID 88565649

About 3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-N-[4-chloro-2-methyl-6-(oxetan-3-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-N-[4-chloro-2-methyl-6-(oxetan-3-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (PubChem CID 88565649) has the molecular formula C25H18Cl2F6N8O3 and a molecular weight of 663.37 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-N-[4-chloro-2-methyl-6-(oxetan-3-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-N-[4-chloro-2-methyl-6-(oxetan-3-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
• PubChem CID: 88565649
• Molecular Formula: C25H18Cl2F6N8O3
• Molecular Weight: 663.37 g/mol
• Exact Mass: 662.08
• IUPAC Name: 3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-N-[4-chloro-2-methyl-6-(oxetan-3-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
• SMILES: Cc1cc(Cl)cc(C(=O)NC2COC2)c1NC(=O)c1cc(Cn2nc(C(F)(F)F)nc2C(F)(F)F)nn1-c1ncccc1Cl
• InChI: InChI=1S/C25H18Cl2F6N8O3/c1-11-5-12(26)6-15(20(42)35-14-9-44-10-14)18(11)36-21(43)17-7-13(38-41(17)19-16(27)3-2-4-34-19)8-40-23(25(31,32)33)37-22(39-40)24(28,29)30/h2-7,14H,8-10H2,1H3,(H,35,42)(H,36,43)
• InChIKey: SZMIYMFTHUNCOR-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 128.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.37
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-N-[4-chloro-2-methyl-6-(oxetan-3-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

The IUPAC name of 3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-N-[4-chloro-2-methyl-6-(oxetan-3-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (CID 88565649) is 3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-N-[4-chloro-2-methyl-6-(oxetan-3-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

What is the SMILES notation for 3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-N-[4-chloro-2-methyl-6-(oxetan-3-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-N-[4-chloro-2-methyl-6-(oxetan-3-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is Cc1cc(Cl)cc(C(=O)NC2COC2)c1NC(=O)c1cc(Cn2nc(C(F)(F)F)nc2C(F)(F)F)nn1-c1ncccc1Cl.

What is the InChIKey of 3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-N-[4-chloro-2-methyl-6-(oxetan-3-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

The InChIKey is SZMIYMFTHUNCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2F6N8O3/c1-11-5-12(26)6-15(20(42)35-14-9-44-10-14)18(11)36-21(43)17-7-13(38-41(17)19-16(27)3-2-4-34-19)8-40-23(25(31,32)33)37-22(39-40)24(28,29)30/h2-7,14H,8-10H2,1H3,(H,35,42)(H,36,43).

What are the key properties of 3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-N-[4-chloro-2-methyl-6-(oxetan-3-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-N-[4-chloro-2-methyl-6-(oxetan-3-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide has a molecular weight of 663.37 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-N-[4-chloro-2-methyl-6-(oxetan-3-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is sourced from PubChem (CID 88565649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).