3-cyano-N-[(4-fluorophenyl)methyl]-1-(2-phenoxyphenyl)pyrrole-2-carboxamide

C25H18FN3O2 — CID 4666115

IUPAC3-cyano-N-[(4-fluorophenyl)methyl]-1-(2-phenoxyphenyl)pyrrole-2-carboxamide
SMILESN#Cc1ccn(-c2ccccc2Oc2ccccc2)c1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C25H18FN3O2/c26-20-12-10-18(11-13-20)17-28-25(30)24-19(16-27)14-15-29(24)22-8-4-5-9-23(22)31-21-6-2-1-3-7-21/h1-15H,17H2,(H,28,30)
InChIKeyWJPMVAVGLWPUPN-UHFFFAOYSA-N
MW411.44 g/mol
LogP5.21
Rot. Bonds6

About 3-cyano-N-[(4-fluorophenyl)methyl]-1-(2-phenoxyphenyl)pyrrole-2-carboxamide

3-cyano-N-[(4-fluorophenyl)methyl]-1-(2-phenoxyphenyl)pyrrole-2-carboxamide (PubChem CID 4666115) has the molecular formula C25H18FN3O2 and a molecular weight of 411.44 g/mol. Its IUPAC name is 3-cyano-N-[(4-fluorophenyl)methyl]-1-(2-phenoxyphenyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name3-cyano-N-[(4-fluorophenyl)methyl]-1-(2-phenoxyphenyl)pyrrole-2-carboxamide
PubChem CID4666115
Molecular FormulaC25H18FN3O2
Molecular Weight411.44 g/mol
Exact Mass411.14
IUPAC Name3-cyano-N-[(4-fluorophenyl)methyl]-1-(2-phenoxyphenyl)pyrrole-2-carboxamide
SMILESN#Cc1ccn(-c2ccccc2Oc2ccccc2)c1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C25H18FN3O2/c26-20-12-10-18(11-13-20)17-28-25(30)24-19(16-27)14-15-29(24)22-8-4-5-9-23(22)31-21-6-2-1-3-7-21/h1-15H,17H2,(H,28,30)
InChIKeyWJPMVAVGLWPUPN-UHFFFAOYSA-N
XLogP5.21
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.44
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-1-(2-phenoxyphenyl)-N-(2-pyridin-2-ylethyl)pyrrole-2-carboxamide
CID 3975419
3-cyano-1-(2-phenylphenyl)-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 42748986
3-cyano-1-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)pyrrole-2-carboxamide
CID 5135449
3-cyano-N-(furan-2-ylmethyl)-1-(2-methoxyphenyl)pyrrole-2-carboxamide
CID 42748442
N-benzyl-3-cyano-1-(4-methylphenyl)pyrrole-2-carboxamide
CID 809840
N-benzyl-3-cyano-1-(3,4-dimethylphenyl)pyrrole-2-carboxamide
CID 809837
1-(2-ethylphenyl)-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrrole-2-carboxamide
CID 69085086
3-cyano-N-(3-methylbutyl)-1-(2-phenylphenyl)pyrrole-2-carboxamide
CID 5145646
2-[[3-cyano-1-(2-ethylphenyl)pyrrole-2-carbonyl]amino]ethyl-dimethylazanium
CID 7124123
4-cyano-N-[(4-fluorophenyl)methyl]-3-hydroxypyridine-2-carboxamide
CID 11149929
N-[2-[[4-(4-fluorophenoxy)phenyl]methylamino]-2-oxoethyl]-2-phenylacetamide
CID 25403563
1-(4-tert-butylphenyl)-3-cyano-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 42750961

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(4-fluorophenyl)methyl]-1-(2-phenoxyphenyl)pyrrole-2-carboxamide?
The IUPAC name of 3-cyano-N-[(4-fluorophenyl)methyl]-1-(2-phenoxyphenyl)pyrrole-2-carboxamide (CID 4666115) is 3-cyano-N-[(4-fluorophenyl)methyl]-1-(2-phenoxyphenyl)pyrrole-2-carboxamide.
What is the SMILES notation for 3-cyano-N-[(4-fluorophenyl)methyl]-1-(2-phenoxyphenyl)pyrrole-2-carboxamide?
The canonical SMILES for 3-cyano-N-[(4-fluorophenyl)methyl]-1-(2-phenoxyphenyl)pyrrole-2-carboxamide is N#Cc1ccn(-c2ccccc2Oc2ccccc2)c1C(=O)NCc1ccc(F)cc1.
What is the InChIKey of 3-cyano-N-[(4-fluorophenyl)methyl]-1-(2-phenoxyphenyl)pyrrole-2-carboxamide?
The InChIKey is WJPMVAVGLWPUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O2/c26-20-12-10-18(11-13-20)17-28-25(30)24-19(16-27)14-15-29(24)22-8-4-5-9-23(22)31-21-6-2-1-3-7-21/h1-15H,17H2,(H,28,30).
What are the key properties of 3-cyano-N-[(4-fluorophenyl)methyl]-1-(2-phenoxyphenyl)pyrrole-2-carboxamide?
3-cyano-N-[(4-fluorophenyl)methyl]-1-(2-phenoxyphenyl)pyrrole-2-carboxamide has a molecular weight of 411.44 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(4-fluorophenyl)methyl]-1-(2-phenoxyphenyl)pyrrole-2-carboxamide is sourced from PubChem (CID 4666115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).