N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-1-ethylpyrrole-2-carboxamide

C16H16FN3O — CID 65435488

IUPACN-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-1-ethylpyrrole-2-carboxamide
SMILESCCn1cccc1C(=O)Nc1ccc(C#CCN)c(F)c1
InChIInChI=1S/C16H16FN3O/c1-2-20-10-4-6-15(20)16(21)19-13-8-7-12(5-3-9-18)14(17)11-13/h4,6-8,10-11H,2,9,18H2,1H3,(H,19,21)
InChIKeyMNRHBZVFGYTHPJ-UHFFFAOYSA-N
MW285.32 g/mol
LogP2.21
Rot. Bonds3

About N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-1-ethylpyrrole-2-carboxamide

N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-1-ethylpyrrole-2-carboxamide (PubChem CID 65435488) has the molecular formula C16H16FN3O and a molecular weight of 285.32 g/mol. Its IUPAC name is N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-1-ethylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-1-ethylpyrrole-2-carboxamide
PubChem CID65435488
Molecular FormulaC16H16FN3O
Molecular Weight285.32 g/mol
Exact Mass285.13
IUPAC NameN-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-1-ethylpyrrole-2-carboxamide
SMILESCCn1cccc1C(=O)Nc1ccc(C#CCN)c(F)c1
InChIInChI=1S/C16H16FN3O/c1-2-20-10-4-6-15(20)16(21)19-13-8-7-12(5-3-9-18)14(17)11-13/h4,6-8,10-11H,2,9,18H2,1H3,(H,19,21)
InChIKeyMNRHBZVFGYTHPJ-UHFFFAOYSA-N
XLogP2.21
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 65434492
N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-4-methylthiophene-3-carboxamide
CID 79807484
N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-4-hydroxybenzamide
CID 65436068
N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-1H-pyrazole-5-carboxamide
CID 65435106
N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-5-methylfuran-3-carboxamide
CID 114822220
N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-6-oxo-1H-pyridine-3-carboxamide
CID 65437841
N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-1-ethylpyrrole-2-carboxamide
CID 60813066
N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-5-methylpyrazine-2-carboxamide
CID 65436071
N-(3-fluoro-4-hydroxyphenyl)-1-propylpyrrole-2-carboxamide
CID 64780134
N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-1,2-oxazole-3-carboxamide
CID 65435499
1-ethyl-N-(4-iodophenyl)pyrrole-2-carboxamide
CID 61400251
N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]morpholine-4-carboxamide
CID 79153035

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-1-ethylpyrrole-2-carboxamide?
The IUPAC name of N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-1-ethylpyrrole-2-carboxamide (CID 65435488) is N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-1-ethylpyrrole-2-carboxamide.
What is the SMILES notation for N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-1-ethylpyrrole-2-carboxamide?
The canonical SMILES for N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-1-ethylpyrrole-2-carboxamide is CCn1cccc1C(=O)Nc1ccc(C#CCN)c(F)c1.
What is the InChIKey of N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-1-ethylpyrrole-2-carboxamide?
The InChIKey is MNRHBZVFGYTHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O/c1-2-20-10-4-6-15(20)16(21)19-13-8-7-12(5-3-9-18)14(17)11-13/h4,6-8,10-11H,2,9,18H2,1H3,(H,19,21).
What are the key properties of N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-1-ethylpyrrole-2-carboxamide?
N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-1-ethylpyrrole-2-carboxamide has a molecular weight of 285.32 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-1-ethylpyrrole-2-carboxamide is sourced from PubChem (CID 65435488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).