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

C17H17F3N6O — CID 164615075

IUPAC3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
SMILESCc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)NC(C)c1ncn[nH]1
InChIInChI=1S/C17H17F3N6O/c1-9-12(5-11-3-4-13(21-6-11)17(18,19)20)7-22-14(9)16(27)25-10(2)15-23-8-24-26-15/h3-4,6-8,10,22H,5H2,1-2H3,(H,25,27)(H,23,24,26)
InChIKeyJXJZDLPFGVRWES-UHFFFAOYSA-N
MW378.36 g/mol
LogP2.94
Rot. Bonds5

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

3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide (PubChem CID 164615075) has the molecular formula C17H17F3N6O and a molecular weight of 378.36 g/mol. Its IUPAC name is 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 Name3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
PubChem CID164615075
Molecular FormulaC17H17F3N6O
Molecular Weight378.36 g/mol
Exact Mass378.14
IUPAC Name3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
SMILESCc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)NC(C)c1ncn[nH]1
InChIInChI=1S/C17H17F3N6O/c1-9-12(5-11-3-4-13(21-6-11)17(18,19)20)7-22-14(9)16(27)25-10(2)15-23-8-24-26-15/h3-4,6-8,10,22H,5H2,1-2H3,(H,25,27)(H,23,24,26)
InChIKeyJXJZDLPFGVRWES-UHFFFAOYSA-N
XLogP2.94
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 52.94
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-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide (CID 164615075) is 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 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 3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide is Cc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)NC(C)c1ncn[nH]1.
What is the InChIKey of 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 JXJZDLPFGVRWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O/c1-9-12(5-11-3-4-13(21-6-11)17(18,19)20)7-22-14(9)16(27)25-10(2)15-23-8-24-26-15/h3-4,6-8,10,22H,5H2,1-2H3,(H,25,27)(H,23,24,26).
What are the key properties of 3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide?
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 378.36 g/mol, XLogP of 2.94, 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-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 164615075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).