1-but-3-enyl-3-chloro-N-(3,4-difluorophenyl)-5-ethenylpyrrole-2-carboxamide

C17H15ClF2N2O — CID 146496063

IUPAC1-but-3-enyl-3-chloro-N-(3,4-difluorophenyl)-5-ethenylpyrrole-2-carboxamide
SMILESC=CCCn1c(C=C)cc(Cl)c1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C17H15ClF2N2O/c1-3-5-8-22-12(4-2)10-13(18)16(22)17(23)21-11-6-7-14(19)15(20)9-11/h3-4,6-7,9-10H,1-2,5,8H2,(H,21,23)
InChIKeySHDJJFCSFHHDMX-UHFFFAOYSA-N
MW336.77 g/mol
LogP4.89
Rot. Bonds6

About 1-but-3-enyl-3-chloro-N-(3,4-difluorophenyl)-5-ethenylpyrrole-2-carboxamide

1-but-3-enyl-3-chloro-N-(3,4-difluorophenyl)-5-ethenylpyrrole-2-carboxamide (PubChem CID 146496063) has the molecular formula C17H15ClF2N2O and a molecular weight of 336.77 g/mol. Its IUPAC name is 1-but-3-enyl-3-chloro-N-(3,4-difluorophenyl)-5-ethenylpyrrole-2-carboxamide.

Molecular Properties

Compound Name1-but-3-enyl-3-chloro-N-(3,4-difluorophenyl)-5-ethenylpyrrole-2-carboxamide
PubChem CID146496063
Molecular FormulaC17H15ClF2N2O
Molecular Weight336.77 g/mol
Exact Mass336.08
IUPAC Name1-but-3-enyl-3-chloro-N-(3,4-difluorophenyl)-5-ethenylpyrrole-2-carboxamide
SMILESC=CCCn1c(C=C)cc(Cl)c1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C17H15ClF2N2O/c1-3-5-8-22-12(4-2)10-13(18)16(22)17(23)21-11-6-7-14(19)15(20)9-11/h3-4,6-7,9-10H,1-2,5,8H2,(H,21,23)
InChIKeySHDJJFCSFHHDMX-UHFFFAOYSA-N
XLogP4.89
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.77
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-difluorophenyl)-5-(prop-2-enylamino)pyridine-2-carboxamide
CID 109180618
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CID 4128288
N-(3,4-difluorophenyl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
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2-chloro-N-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 146496283
6-N-(3,4-difluorophenyl)-2-N-prop-2-enylpyridine-2,6-dicarboxamide
CID 109094193
N-(4-chloro-3-fluorophenyl)-2-(prop-2-enylamino)acetamide
CID 79285958
N-(3,4-difluorophenyl)-4-(prop-2-enylamino)pyridine-2-carboxamide
CID 109202462
4-[but-3-enyl-[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-N-(3,4-difluorophenyl)-1-methyl-3-[(E)-prop-1-enyl]pyrrole-2-carboxamide
CID 140762589
2-chloro-N-(3,4-difluorophenyl)-5-sulfanylbenzamide
CID 107020863
N,N'-bis(3,4-difluorophenyl)propanediamide
CID 108956967
3-N,5-N-bis(3,4-difluorophenyl)-1-methylpyrazole-3,5-dicarboxamide
CID 29097127
N-(3-chloro-4-fluorophenyl)-2-prop-2-enylsulfanylacetamide
CID 3393731

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-3-chloro-N-(3,4-difluorophenyl)-5-ethenylpyrrole-2-carboxamide?
The IUPAC name of 1-but-3-enyl-3-chloro-N-(3,4-difluorophenyl)-5-ethenylpyrrole-2-carboxamide (CID 146496063) is 1-but-3-enyl-3-chloro-N-(3,4-difluorophenyl)-5-ethenylpyrrole-2-carboxamide.
What is the SMILES notation for 1-but-3-enyl-3-chloro-N-(3,4-difluorophenyl)-5-ethenylpyrrole-2-carboxamide?
The canonical SMILES for 1-but-3-enyl-3-chloro-N-(3,4-difluorophenyl)-5-ethenylpyrrole-2-carboxamide is C=CCCn1c(C=C)cc(Cl)c1C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of 1-but-3-enyl-3-chloro-N-(3,4-difluorophenyl)-5-ethenylpyrrole-2-carboxamide?
The InChIKey is SHDJJFCSFHHDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF2N2O/c1-3-5-8-22-12(4-2)10-13(18)16(22)17(23)21-11-6-7-14(19)15(20)9-11/h3-4,6-7,9-10H,1-2,5,8H2,(H,21,23).
What are the key properties of 1-but-3-enyl-3-chloro-N-(3,4-difluorophenyl)-5-ethenylpyrrole-2-carboxamide?
1-but-3-enyl-3-chloro-N-(3,4-difluorophenyl)-5-ethenylpyrrole-2-carboxamide has a molecular weight of 336.77 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-3-chloro-N-(3,4-difluorophenyl)-5-ethenylpyrrole-2-carboxamide is sourced from PubChem (CID 146496063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).