3-bromo-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide

C15H14BrFN2OS — CID 61062659

IUPAC3-bromo-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide
SMILESO=C(Nc1ccc(N2CCCC2)c(F)c1)c1sccc1Br
InChIInChI=1S/C15H14BrFN2OS/c16-11-5-8-21-14(11)15(20)18-10-3-4-13(12(17)9-10)19-6-1-2-7-19/h3-5,8-9H,1-2,6-7H2,(H,18,20)
InChIKeyWVBSCQRRKBJNRR-UHFFFAOYSA-N
MW369.26 g/mol
LogP4.50
Rot. Bonds3

About 3-bromo-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide

3-bromo-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide (PubChem CID 61062659) has the molecular formula C15H14BrFN2OS and a molecular weight of 369.26 g/mol. Its IUPAC name is 3-bromo-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide
PubChem CID61062659
Molecular FormulaC15H14BrFN2OS
Molecular Weight369.26 g/mol
Exact Mass368.00
IUPAC Name3-bromo-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide
SMILESO=C(Nc1ccc(N2CCCC2)c(F)c1)c1sccc1Br
InChIInChI=1S/C15H14BrFN2OS/c16-11-5-8-21-14(11)15(20)18-10-3-4-13(12(17)9-10)19-6-1-2-7-19/h3-5,8-9H,1-2,6-7H2,(H,18,20)
InChIKeyWVBSCQRRKBJNRR-UHFFFAOYSA-N
XLogP4.50
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(azepan-1-yl)-3-fluorophenyl]acetamide
CID 155741497
N-(3-fluoro-4-piperidin-1-ylphenyl)prop-2-enamide
CID 139018785
2-bromo-5-[(3-bromothiophene-2-carbonyl)amino]benzoic acid
CID 113281061
2,2,2-trifluoro-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide
CID 62729167
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)cyclopropanecarboxamide
CID 47311897
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,2,5-thiadiazole-3-carboxamide
CID 47311910
2,4-dichloro-5-fluoro-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)benzamide
CID 52701753
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2,2-dimethylpropanamide
CID 47311900
methyl N-(3-fluoro-4-piperidin-1-ylphenyl)carbamate
CID 90707355
1,1-diethyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)urea
CID 47264836
2-bromo-N-[(3-fluoro-4-piperidin-1-ylphenyl)carbamothioyl]benzamide
CID 17091799
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-oxobutanamide
CID 54867208

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide (CID 61062659) is 3-bromo-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide is O=C(Nc1ccc(N2CCCC2)c(F)c1)c1sccc1Br.
What is the InChIKey of 3-bromo-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide?
The InChIKey is WVBSCQRRKBJNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2OS/c16-11-5-8-21-14(11)15(20)18-10-3-4-13(12(17)9-10)19-6-1-2-7-19/h3-5,8-9H,1-2,6-7H2,(H,18,20).
What are the key properties of 3-bromo-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide?
3-bromo-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide has a molecular weight of 369.26 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide is sourced from PubChem (CID 61062659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).