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

C18H17FN6O — CID 164619708

IUPAC4-[(2-cyano-3-fluorophenyl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
SMILESCc1c(Cc2cccc(F)c2C#N)c[nH]c1C(=O)NC(C)c1ncn[nH]1
InChIInChI=1S/C18H17FN6O/c1-10-13(6-12-4-3-5-15(19)14(12)7-20)8-21-16(10)18(26)24-11(2)17-22-9-23-25-17/h3-5,8-9,11,21H,6H2,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyARNXXCDRCQFADD-UHFFFAOYSA-N
MW352.37 g/mol
LogP2.53
Rot. Bonds5

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

4-[(2-cyano-3-fluorophenyl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide (PubChem CID 164619708) has the molecular formula C18H17FN6O and a molecular weight of 352.37 g/mol. Its IUPAC name is 4-[(2-cyano-3-fluorophenyl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[(2-cyano-3-fluorophenyl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
PubChem CID164619708
Molecular FormulaC18H17FN6O
Molecular Weight352.37 g/mol
Exact Mass352.14
IUPAC Name4-[(2-cyano-3-fluorophenyl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
SMILESCc1c(Cc2cccc(F)c2C#N)c[nH]c1C(=O)NC(C)c1ncn[nH]1
InChIInChI=1S/C18H17FN6O/c1-10-13(6-12-4-3-5-15(19)14(12)7-20)8-21-16(10)18(26)24-11(2)17-22-9-23-25-17/h3-5,8-9,11,21H,6H2,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyARNXXCDRCQFADD-UHFFFAOYSA-N
XLogP2.53
TPSA110.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyano-3-fluorophenyl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[(2-cyano-3-fluorophenyl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide (CID 164619708) is 4-[(2-cyano-3-fluorophenyl)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-3-fluorophenyl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[(2-cyano-3-fluorophenyl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide is Cc1c(Cc2cccc(F)c2C#N)c[nH]c1C(=O)NC(C)c1ncn[nH]1.
What is the InChIKey of 4-[(2-cyano-3-fluorophenyl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is ARNXXCDRCQFADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6O/c1-10-13(6-12-4-3-5-15(19)14(12)7-20)8-21-16(10)18(26)24-11(2)17-22-9-23-25-17/h3-5,8-9,11,21H,6H2,1-2H3,(H,24,26)(H,22,23,25).
What are the key properties of 4-[(2-cyano-3-fluorophenyl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide?
4-[(2-cyano-3-fluorophenyl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 352.37 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyano-3-fluorophenyl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 164619708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).