N-[4-[3-(1,1-difluorobut-3-enyl)-1-methylpyrazol-5-yl]-3-fluorophenyl]-3-methylpyridine-4-carboxamide

C21H19F3N4O — CID 123183340

IUPACN-[4-[3-(1,1-difluorobut-3-enyl)-1-methylpyrazol-5-yl]-3-fluorophenyl]-3-methylpyridine-4-carboxamide
SMILESC=CCC(F)(F)c1cc(-c2ccc(NC(=O)c3ccncc3C)cc2F)n(C)n1
InChIInChI=1S/C21H19F3N4O/c1-4-8-21(23,24)19-11-18(28(3)27-19)16-6-5-14(10-17(16)22)26-20(29)15-7-9-25-12-13(15)2/h4-7,9-12H,1,8H2,2-3H3,(H,26,29)
InChIKeyHSNAZSYHETTZTC-UHFFFAOYSA-N
MW400.40 g/mol
LogP4.85
Rot. Bonds6

About N-[4-[3-(1,1-difluorobut-3-enyl)-1-methylpyrazol-5-yl]-3-fluorophenyl]-3-methylpyridine-4-carboxamide

N-[4-[3-(1,1-difluorobut-3-enyl)-1-methylpyrazol-5-yl]-3-fluorophenyl]-3-methylpyridine-4-carboxamide (PubChem CID 123183340) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is N-[4-[3-(1,1-difluorobut-3-enyl)-1-methylpyrazol-5-yl]-3-fluorophenyl]-3-methylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(1,1-difluorobut-3-enyl)-1-methylpyrazol-5-yl]-3-fluorophenyl]-3-methylpyridine-4-carboxamide
PubChem CID123183340
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC NameN-[4-[3-(1,1-difluorobut-3-enyl)-1-methylpyrazol-5-yl]-3-fluorophenyl]-3-methylpyridine-4-carboxamide
SMILESC=CCC(F)(F)c1cc(-c2ccc(NC(=O)c3ccncc3C)cc2F)n(C)n1
InChIInChI=1S/C21H19F3N4O/c1-4-8-21(23,24)19-11-18(28(3)27-19)16-6-5-14(10-17(16)22)26-20(29)15-7-9-25-12-13(15)2/h4-7,9-12H,1,8H2,2-3H3,(H,26,29)
InChIKeyHSNAZSYHETTZTC-UHFFFAOYSA-N
XLogP4.85
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-[3-(1,1-difluorobut-3-enyl)-1-methylpyrazol-5-yl]-3-fluorophenyl]-3-methylpyridine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[3-(1,1-difluorobut-3-enyl)-1-methylpyrazol-5-yl]-3-fluorophenyl]-5-methyl-1,3-thiazole-4-carboxamide
CID 123490313
2,4-difluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide
CID 90393863
N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-methyl-1,2-thiazole-4-carboxamide
CID 90395928
3-fluoro-N-[(4-methyl-3-pyridinyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline
CID 71554165
4-ethyl-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,2-thiazole-5-carboxamide
CID 90393649
N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
CID 90393640
N-(4-fluorophenyl)-3-methylpyridine-4-carboxamide
CID 110858696
4-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-5-methyl-1,2-thiazole-3-carboxamide
CID 90393685
N-(3-chloro-4-fluorophenyl)-3-methylpyridine-4-carboxamide
CID 110859368
N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 90393664
N-(3-amino-4-methylphenyl)-3-fluoropyridine-4-carboxamide
CID 64950847
3-fluoro-N-[(2-fluoro-6-methylphenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline
CID 71554071

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(1,1-difluorobut-3-enyl)-1-methylpyrazol-5-yl]-3-fluorophenyl]-3-methylpyridine-4-carboxamide?
The IUPAC name of N-[4-[3-(1,1-difluorobut-3-enyl)-1-methylpyrazol-5-yl]-3-fluorophenyl]-3-methylpyridine-4-carboxamide (CID 123183340) is N-[4-[3-(1,1-difluorobut-3-enyl)-1-methylpyrazol-5-yl]-3-fluorophenyl]-3-methylpyridine-4-carboxamide.
What is the SMILES notation for N-[4-[3-(1,1-difluorobut-3-enyl)-1-methylpyrazol-5-yl]-3-fluorophenyl]-3-methylpyridine-4-carboxamide?
The canonical SMILES for N-[4-[3-(1,1-difluorobut-3-enyl)-1-methylpyrazol-5-yl]-3-fluorophenyl]-3-methylpyridine-4-carboxamide is C=CCC(F)(F)c1cc(-c2ccc(NC(=O)c3ccncc3C)cc2F)n(C)n1.
What is the InChIKey of N-[4-[3-(1,1-difluorobut-3-enyl)-1-methylpyrazol-5-yl]-3-fluorophenyl]-3-methylpyridine-4-carboxamide?
The InChIKey is HSNAZSYHETTZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O/c1-4-8-21(23,24)19-11-18(28(3)27-19)16-6-5-14(10-17(16)22)26-20(29)15-7-9-25-12-13(15)2/h4-7,9-12H,1,8H2,2-3H3,(H,26,29).
What are the key properties of N-[4-[3-(1,1-difluorobut-3-enyl)-1-methylpyrazol-5-yl]-3-fluorophenyl]-3-methylpyridine-4-carboxamide?
N-[4-[3-(1,1-difluorobut-3-enyl)-1-methylpyrazol-5-yl]-3-fluorophenyl]-3-methylpyridine-4-carboxamide has a molecular weight of 400.40 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(1,1-difluorobut-3-enyl)-1-methylpyrazol-5-yl]-3-fluorophenyl]-3-methylpyridine-4-carboxamide is sourced from PubChem (CID 123183340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).