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

C18H19F3N6O — CID 164623038

IUPAC3-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
SMILESCc1nc(C(C)NC(=O)c2[nH]cc(Cc3ccc(C(F)(F)F)nc3)c2C)n[nH]1
InChIInChI=1S/C18H19F3N6O/c1-9-13(6-12-4-5-14(22-7-12)18(19,20)21)8-23-15(9)17(28)24-10(2)16-25-11(3)26-27-16/h4-5,7-8,10,23H,6H2,1-3H3,(H,24,28)(H,25,26,27)
InChIKeyVSKZQVZHAQZWNF-UHFFFAOYSA-N
MW392.39 g/mol
LogP3.25
Rot. Bonds5

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

3-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide (PubChem CID 164623038) has the molecular formula C18H19F3N6O and a molecular weight of 392.39 g/mol. Its IUPAC name is 3-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
PubChem CID164623038
Molecular FormulaC18H19F3N6O
Molecular Weight392.39 g/mol
Exact Mass392.16
IUPAC Name3-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
SMILESCc1nc(C(C)NC(=O)c2[nH]cc(Cc3ccc(C(F)(F)F)nc3)c2C)n[nH]1
InChIInChI=1S/C18H19F3N6O/c1-9-13(6-12-4-5-14(22-7-12)18(19,20)21)8-23-15(9)17(28)24-10(2)16-25-11(3)26-27-16/h4-5,7-8,10,23H,6H2,1-3H3,(H,24,28)(H,25,26,27)
InChIKeyVSKZQVZHAQZWNF-UHFFFAOYSA-N
XLogP3.25
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 3-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide (CID 164623038) is 3-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 3-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide is Cc1nc(C(C)NC(=O)c2[nH]cc(Cc3ccc(C(F)(F)F)nc3)c2C)n[nH]1.
What is the InChIKey of 3-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is VSKZQVZHAQZWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O/c1-9-13(6-12-4-5-14(22-7-12)18(19,20)21)8-23-15(9)17(28)24-10(2)16-25-11(3)26-27-16/h4-5,7-8,10,23H,6H2,1-3H3,(H,24,28)(H,25,26,27).
What are the key properties of 3-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide?
3-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 392.39 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 164623038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).