5-methyl-N-(1-pyridin-2-ylpyrrolidin-3-yl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide

C16H16F3N9O — CID 166181613

IUPAC5-methyl-N-(1-pyridin-2-ylpyrrolidin-3-yl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NC2CCN(c3ccccn3)C2)nn1-c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C16H16F3N9O/c1-9-21-12(26-28(9)15-23-14(24-25-15)16(17,18)19)13(29)22-10-5-7-27(8-10)11-4-2-3-6-20-11/h2-4,6,10H,5,7-8H2,1H3,(H,22,29)(H,23,24,25)
InChIKeyOTQOURWTAPVKIG-UHFFFAOYSA-N
MW407.36 g/mol
LogP1.12
Rot. Bonds4

About 5-methyl-N-(1-pyridin-2-ylpyrrolidin-3-yl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide

5-methyl-N-(1-pyridin-2-ylpyrrolidin-3-yl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 166181613) has the molecular formula C16H16F3N9O and a molecular weight of 407.36 g/mol. Its IUPAC name is 5-methyl-N-(1-pyridin-2-ylpyrrolidin-3-yl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-(1-pyridin-2-ylpyrrolidin-3-yl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide
PubChem CID166181613
Molecular FormulaC16H16F3N9O
Molecular Weight407.36 g/mol
Exact Mass407.14
IUPAC Name5-methyl-N-(1-pyridin-2-ylpyrrolidin-3-yl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NC2CCN(c3ccccn3)C2)nn1-c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C16H16F3N9O/c1-9-21-12(26-28(9)15-23-14(24-25-15)16(17,18)19)13(29)22-10-5-7-27(8-10)11-4-2-3-6-20-11/h2-4,6,10H,5,7-8H2,1H3,(H,22,29)(H,23,24,25)
InChIKeyOTQOURWTAPVKIG-UHFFFAOYSA-N
XLogP1.12
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(1-pyridin-2-ylpyrrolidin-3-yl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-methyl-N-(1-pyridin-2-ylpyrrolidin-3-yl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide (CID 166181613) is 5-methyl-N-(1-pyridin-2-ylpyrrolidin-3-yl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-(1-pyridin-2-ylpyrrolidin-3-yl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-(1-pyridin-2-ylpyrrolidin-3-yl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)NC2CCN(c3ccccn3)C2)nn1-c1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 5-methyl-N-(1-pyridin-2-ylpyrrolidin-3-yl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is OTQOURWTAPVKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N9O/c1-9-21-12(26-28(9)15-23-14(24-25-15)16(17,18)19)13(29)22-10-5-7-27(8-10)11-4-2-3-6-20-11/h2-4,6,10H,5,7-8H2,1H3,(H,22,29)(H,23,24,25).
What are the key properties of 5-methyl-N-(1-pyridin-2-ylpyrrolidin-3-yl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide?
5-methyl-N-(1-pyridin-2-ylpyrrolidin-3-yl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 407.36 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(1-pyridin-2-ylpyrrolidin-3-yl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 166181613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).