4-fluoro-N-[2-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide

C18H19FN4O2 — CID 172890098

IUPAC4-fluoro-N-[2-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide
SMILESC=CC(=O)N1CCN(c2ccccc2NC(=O)c2cc(F)c[nH]2)CC1
InChIInChI=1S/C18H19FN4O2/c1-2-17(24)23-9-7-22(8-10-23)16-6-4-3-5-14(16)21-18(25)15-11-13(19)12-20-15/h2-6,11-12,20H,1,7-10H2,(H,21,25)
InChIKeyIFRMBQQOQPVMTI-UHFFFAOYSA-N
MW342.37 g/mol
LogP2.24
Rot. Bonds4

About 4-fluoro-N-[2-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide

4-fluoro-N-[2-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide (PubChem CID 172890098) has the molecular formula C18H19FN4O2 and a molecular weight of 342.37 g/mol. Its IUPAC name is 4-fluoro-N-[2-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-[2-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide
PubChem CID172890098
Molecular FormulaC18H19FN4O2
Molecular Weight342.37 g/mol
Exact Mass342.15
IUPAC Name4-fluoro-N-[2-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide
SMILESC=CC(=O)N1CCN(c2ccccc2NC(=O)c2cc(F)c[nH]2)CC1
InChIInChI=1S/C18H19FN4O2/c1-2-17(24)23-9-7-22(8-10-23)16-6-4-3-5-14(16)21-18(25)15-11-13(19)12-20-15/h2-6,11-12,20H,1,7-10H2,(H,21,25)
InChIKeyIFRMBQQOQPVMTI-UHFFFAOYSA-N
XLogP2.24
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2,4-difluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 138106003
4-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]benzamide
CID 23857873
4-fluoro-N-[2-(5-methyl-1H-imidazol-2-yl)phenyl]-1H-pyrrole-2-carboxamide
CID 167790330
6-fluoro-N-(2-morpholin-4-ylphenyl)-1H-indole-3-carboxamide
CID 113206299
N-methyl-2-(4-prop-2-enoylpiperazin-1-yl)benzenesulfonamide
CID 166406112
(Z)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]-3-phenylprop-2-enamide
CID 20833523
N-[2-(4-acetylpiperazin-1-yl)phenyl]naphthalene-2-carboxamide
CID 6458409
N-[2-(azepan-1-yl)phenyl]benzamide
CID 24652732
4-amino-N-(2-piperidin-1-ylphenyl)benzamide
CID 119828017
2-bromo-4-fluoro-N-[2-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 16563640
5-fluoro-N-[2-(4-hydroxypiperidin-1-yl)phenyl]-2-iodobenzamide
CID 86877934
N-[2-(4-acetylpiperazin-1-yl)phenyl]-4-chloropyridine-2-carboxamide
CID 57327120

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-fluoro-N-[2-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide (CID 172890098) is 4-fluoro-N-[2-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-fluoro-N-[2-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-fluoro-N-[2-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide is C=CC(=O)N1CCN(c2ccccc2NC(=O)c2cc(F)c[nH]2)CC1.
What is the InChIKey of 4-fluoro-N-[2-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide?
The InChIKey is IFRMBQQOQPVMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O2/c1-2-17(24)23-9-7-22(8-10-23)16-6-4-3-5-14(16)21-18(25)15-11-13(19)12-20-15/h2-6,11-12,20H,1,7-10H2,(H,21,25).
What are the key properties of 4-fluoro-N-[2-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide?
4-fluoro-N-[2-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide has a molecular weight of 342.37 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 172890098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).