4-acetyl-N-(3,4-difluorophenyl)-3,5-dimethyl-1-prop-2-ynylpyrrole-2-carboxamide

C18H16F2N2O2 — CID 146512539

IUPAC4-acetyl-N-(3,4-difluorophenyl)-3,5-dimethyl-1-prop-2-ynylpyrrole-2-carboxamide
SMILESC#CCn1c(C)c(C(C)=O)c(C)c1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C18H16F2N2O2/c1-5-8-22-11(3)16(12(4)23)10(2)17(22)18(24)21-13-6-7-14(19)15(20)9-13/h1,6-7,9H,8H2,2-4H3,(H,21,24)
InChIKeyHUQDZOHFTQZSQY-UHFFFAOYSA-N
MW330.33 g/mol
LogP3.47
Rot. Bonds4

About 4-acetyl-N-(3,4-difluorophenyl)-3,5-dimethyl-1-prop-2-ynylpyrrole-2-carboxamide

4-acetyl-N-(3,4-difluorophenyl)-3,5-dimethyl-1-prop-2-ynylpyrrole-2-carboxamide (PubChem CID 146512539) has the molecular formula C18H16F2N2O2 and a molecular weight of 330.33 g/mol. Its IUPAC name is 4-acetyl-N-(3,4-difluorophenyl)-3,5-dimethyl-1-prop-2-ynylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-(3,4-difluorophenyl)-3,5-dimethyl-1-prop-2-ynylpyrrole-2-carboxamide
PubChem CID146512539
Molecular FormulaC18H16F2N2O2
Molecular Weight330.33 g/mol
Exact Mass330.12
IUPAC Name4-acetyl-N-(3,4-difluorophenyl)-3,5-dimethyl-1-prop-2-ynylpyrrole-2-carboxamide
SMILESC#CCn1c(C)c(C(C)=O)c(C)c1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C18H16F2N2O2/c1-5-8-22-11(3)16(12(4)23)10(2)17(22)18(24)21-13-6-7-14(19)15(20)9-13/h1,6-7,9H,8H2,2-4H3,(H,21,24)
InChIKeyHUQDZOHFTQZSQY-UHFFFAOYSA-N
XLogP3.47
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[(3,4-difluorophenyl)carbamoyl]-2,4-dimethyl-1-prop-2-ynylpyrrol-3-yl]-2-oxoacetic acid
CID 146512538
N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide
CID 130421423
N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(prop-2-ynylsulfamoyl)pyrrole-2-carboxamide
CID 130421398
5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450352
N-(3,4-difluorophenyl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110501995
4-acetyl-N-(3-cyano-4-fluorophenyl)-3-fluoro-1,5-dimethylpyrrole-2-carboxamide
CID 134268466
2,6-dichloro-N-(3,4-difluorophenyl)benzamide
CID 4128288
4-[2-[[(2Z)-2-amino-2-hydrazinylideneethyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
CID 130421477
5-acetyl-N-(3,4-difluorophenyl)-2-fluorobenzamide
CID 118684023
N-(3,4-difluorophenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 26245099
ethyl 4-[(3-fluoro-4-methylphenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954381
3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]propyl dihydrogen phosphate
CID 146512569

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(3,4-difluorophenyl)-3,5-dimethyl-1-prop-2-ynylpyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-(3,4-difluorophenyl)-3,5-dimethyl-1-prop-2-ynylpyrrole-2-carboxamide (CID 146512539) is 4-acetyl-N-(3,4-difluorophenyl)-3,5-dimethyl-1-prop-2-ynylpyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-(3,4-difluorophenyl)-3,5-dimethyl-1-prop-2-ynylpyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-(3,4-difluorophenyl)-3,5-dimethyl-1-prop-2-ynylpyrrole-2-carboxamide is C#CCn1c(C)c(C(C)=O)c(C)c1C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of 4-acetyl-N-(3,4-difluorophenyl)-3,5-dimethyl-1-prop-2-ynylpyrrole-2-carboxamide?
The InChIKey is HUQDZOHFTQZSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O2/c1-5-8-22-11(3)16(12(4)23)10(2)17(22)18(24)21-13-6-7-14(19)15(20)9-13/h1,6-7,9H,8H2,2-4H3,(H,21,24).
What are the key properties of 4-acetyl-N-(3,4-difluorophenyl)-3,5-dimethyl-1-prop-2-ynylpyrrole-2-carboxamide?
4-acetyl-N-(3,4-difluorophenyl)-3,5-dimethyl-1-prop-2-ynylpyrrole-2-carboxamide has a molecular weight of 330.33 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(3,4-difluorophenyl)-3,5-dimethyl-1-prop-2-ynylpyrrole-2-carboxamide is sourced from PubChem (CID 146512539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).