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

C18H16F3N7O — CID 164614055

IUPAC4-[[2-cyano-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
SMILESCc1c(Cc2ccc(C(F)(F)F)nc2C#N)c[nH]c1C(=O)NC(C)c1ncn[nH]1
InChIInChI=1S/C18H16F3N7O/c1-9-12(5-11-3-4-14(18(19,20)21)27-13(11)6-22)7-23-15(9)17(29)26-10(2)16-24-8-25-28-16/h3-4,7-8,10,23H,5H2,1-2H3,(H,26,29)(H,24,25,28)
InChIKeyDSZPRMJIQMMDSB-UHFFFAOYSA-N
MW403.37 g/mol
LogP2.81
Rot. Bonds5

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

4-[[2-cyano-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide (PubChem CID 164614055) has the molecular formula C18H16F3N7O and a molecular weight of 403.37 g/mol. Its IUPAC name is 4-[[2-cyano-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[[2-cyano-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
PubChem CID164614055
Molecular FormulaC18H16F3N7O
Molecular Weight403.37 g/mol
Exact Mass403.14
IUPAC Name4-[[2-cyano-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
SMILESCc1c(Cc2ccc(C(F)(F)F)nc2C#N)c[nH]c1C(=O)NC(C)c1ncn[nH]1
InChIInChI=1S/C18H16F3N7O/c1-9-12(5-11-3-4-14(18(19,20)21)27-13(11)6-22)7-23-15(9)17(29)26-10(2)16-24-8-25-28-16/h3-4,7-8,10,23H,5H2,1-2H3,(H,26,29)(H,24,25,28)
InChIKeyDSZPRMJIQMMDSB-UHFFFAOYSA-N
XLogP2.81
TPSA123.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.37
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyano-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[[2-cyano-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide (CID 164614055) is 4-[[2-cyano-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[[2-cyano-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[[2-cyano-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide is Cc1c(Cc2ccc(C(F)(F)F)nc2C#N)c[nH]c1C(=O)NC(C)c1ncn[nH]1.
What is the InChIKey of 4-[[2-cyano-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is DSZPRMJIQMMDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N7O/c1-9-12(5-11-3-4-14(18(19,20)21)27-13(11)6-22)7-23-15(9)17(29)26-10(2)16-24-8-25-28-16/h3-4,7-8,10,23H,5H2,1-2H3,(H,26,29)(H,24,25,28).
What are the key properties of 4-[[2-cyano-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide?
4-[[2-cyano-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 403.37 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyano-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 164614055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).