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

C23H18ClF3N12O2 — CID 58047943

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

1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(methylcarbamoyl)-4-(1,2,4-triazol-1-yl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 58047943) has the molecular formula C23H18ClF3N12O2 and a molecular weight of 586.93 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(methylcarbamoyl)-4-(1,2,4-triazol-1-yl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(methylcarbamoyl)-4-(1,2,4-triazol-1-yl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
• PubChem CID: 58047943
• Molecular Formula: C23H18ClF3N12O2
• Molecular Weight: 586.93 g/mol
• Exact Mass: 586.13
• IUPAC Name: 1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(methylcarbamoyl)-4-(1,2,4-triazol-1-yl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
• SMILES: CNC(=O)c1cc(-n2cncn2)cc(C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C23H18ClF3N12O2/c1-12-6-14(37-11-29-10-31-37)8-15(20(40)28-2)18(12)32-21(41)17-7-13(9-38-35-22(33-36-38)23(25,26)27)34-39(17)19-16(24)4-3-5-30-19/h3-8,10-11H,9H2,1-2H3,(H,28,40)(H,32,41)
• InChIKey: HDGNUKCKYBVSMJ-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 163.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.93
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(methylcarbamoyl)-4-(1,2,4-triazol-1-yl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (CID 58047943) is 1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(methylcarbamoyl)-4-(1,2,4-triazol-1-yl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

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

The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(methylcarbamoyl)-4-(1,2,4-triazol-1-yl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is CNC(=O)c1cc(-n2cncn2)cc(C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.

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

The InChIKey is HDGNUKCKYBVSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N12O2/c1-12-6-14(37-11-29-10-31-37)8-15(20(40)28-2)18(12)32-21(41)17-7-13(9-38-35-22(33-36-38)23(25,26)27)34-39(17)19-16(24)4-3-5-30-19/h3-8,10-11H,9H2,1-2H3,(H,28,40)(H,32,41).

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

1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(methylcarbamoyl)-4-(1,2,4-triazol-1-yl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 586.93 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(methylcarbamoyl)-4-(1,2,4-triazol-1-yl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58047943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).