5-chloro-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide

C17H16ClF3N6O — CID 164618450

About 5-chloro-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide

5-chloro-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide (PubChem CID 164618450) has the molecular formula C17H16ClF3N6O and a molecular weight of 412.80 g/mol. Its IUPAC name is 5-chloro-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
• PubChem CID: 164618450
• Molecular Formula: C17H16ClF3N6O
• Molecular Weight: 412.80 g/mol
• Exact Mass: 412.10
• IUPAC Name: 5-chloro-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
• SMILES: Cc1c(C(=O)NC(C)c2ncn[nH]2)[nH]c(Cl)c1Cc1ccc(C(F)(F)F)nc1
• InChI: InChI=1S/C17H16ClF3N6O/c1-8-11(5-10-3-4-12(22-6-10)17(19,20)21)14(18)26-13(8)16(28)25-9(2)15-23-7-24-27-15/h3-4,6-7,9,26H,5H2,1-2H3,(H,25,28)(H,23,24,27)
• InChIKey: KQZNUSVGQYEDGA-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.80
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide?

The IUPAC name of 5-chloro-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide (CID 164618450) is 5-chloro-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide.

What is the SMILES notation for 5-chloro-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide?

The canonical SMILES for 5-chloro-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide is Cc1c(C(=O)NC(C)c2ncn[nH]2)[nH]c(Cl)c1Cc1ccc(C(F)(F)F)nc1.

What is the InChIKey of 5-chloro-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide?

The InChIKey is KQZNUSVGQYEDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N6O/c1-8-11(5-10-3-4-12(22-6-10)17(19,20)21)14(18)26-13(8)16(28)25-9(2)15-23-7-24-27-15/h3-4,6-7,9,26H,5H2,1-2H3,(H,25,28)(H,23,24,27).

What are the key properties of 5-chloro-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide?

5-chloro-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 412.80 g/mol, XLogP of 3.59, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 164618450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).