1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]ethanamine

C22H19F3N4S — CID 45211814

IUPAC1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]ethanamine
SMILESCc1c(C(C)NCc2nc(-c3ccc(F)cc3)cs2)cnn1-c1ccc(F)cc1F
InChIInChI=1S/C22H19F3N4S/c1-13(18-10-27-29(14(18)2)21-8-7-17(24)9-19(21)25)26-11-22-28-20(12-30-22)15-3-5-16(23)6-4-15/h3-10,12-13,26H,11H2,1-2H3
InChIKeyPIHSZZXCLPKKJY-UHFFFAOYSA-N
MW428.48 g/mol
LogP5.57
Rot. Bonds6

About 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]ethanamine

1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]ethanamine (PubChem CID 45211814) has the molecular formula C22H19F3N4S and a molecular weight of 428.48 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]ethanamine
PubChem CID45211814
Molecular FormulaC22H19F3N4S
Molecular Weight428.48 g/mol
Exact Mass428.13
IUPAC Name1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]ethanamine
SMILESCc1c(C(C)NCc2nc(-c3ccc(F)cc3)cs2)cnn1-c1ccc(F)cc1F
InChIInChI=1S/C22H19F3N4S/c1-13(18-10-27-29(14(18)2)21-8-7-17(24)9-19(21)25)26-11-22-28-20(12-30-22)15-3-5-16(23)6-4-15/h3-10,12-13,26H,11H2,1-2H3
InChIKeyPIHSZZXCLPKKJY-UHFFFAOYSA-N
XLogP5.57
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.48
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]ethanamine
CID 45201788
N-(1H-benzimidazol-2-ylmethyl)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 45181977
4-[[[(1R)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]-2,6-dimethylphenol
CID 25477171
(1R)-N-[(4-chloro-3-fluorophenyl)methyl]-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 25480018
1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]ethanamine
CID 45205587
1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]ethanamine
CID 45238024
(1R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 42211395
1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]ethanamine
CID 45235389
2-[2-[[[(1R)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenoxy]ethanol
CID 26324737
2-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]-6-ethoxyphenol
CID 25282901
2-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]-5-methoxyphenol
CID 26336842
(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 28640838

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]ethanamine?
The IUPAC name of 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]ethanamine (CID 45211814) is 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]ethanamine?
The canonical SMILES for 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]ethanamine is Cc1c(C(C)NCc2nc(-c3ccc(F)cc3)cs2)cnn1-c1ccc(F)cc1F.
What is the InChIKey of 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]ethanamine?
The InChIKey is PIHSZZXCLPKKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4S/c1-13(18-10-27-29(14(18)2)21-8-7-17(24)9-19(21)25)26-11-22-28-20(12-30-22)15-3-5-16(23)6-4-15/h3-10,12-13,26H,11H2,1-2H3.
What are the key properties of 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]ethanamine?
1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]ethanamine has a molecular weight of 428.48 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 45211814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).