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

C24H23F2N5 — CID 45235389

IUPAC1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]ethanamine
SMILESCc1cccc(-c2ncc(CNC(C)c3cnn(-c4ccc(F)cc4F)c3C)cn2)c1
InChIInChI=1S/C24H23F2N5/c1-15-5-4-6-19(9-15)24-28-12-18(13-29-24)11-27-16(2)21-14-30-31(17(21)3)23-8-7-20(25)10-22(23)26/h4-10,12-14,16,27H,11H2,1-3H3
InChIKeySEIHGKCUJYFWCK-UHFFFAOYSA-N
MW419.48 g/mol
LogP5.08
Rot. Bonds6

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

1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]ethanamine (PubChem CID 45235389) has the molecular formula C24H23F2N5 and a molecular weight of 419.48 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]ethanamine.

Molecular Properties

Compound Name1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]ethanamine
PubChem CID45235389
Molecular FormulaC24H23F2N5
Molecular Weight419.48 g/mol
Exact Mass419.19
IUPAC Name1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]ethanamine
SMILESCc1cccc(-c2ncc(CNC(C)c3cnn(-c4ccc(F)cc4F)c3C)cn2)c1
InChIInChI=1S/C24H23F2N5/c1-15-5-4-6-19(9-15)24-28-12-18(13-29-24)11-27-16(2)21-14-30-31(17(21)3)23-8-7-20(25)10-22(23)26/h4-10,12-14,16,27H,11H2,1-3H3
InChIKeySEIHGKCUJYFWCK-UHFFFAOYSA-N
XLogP5.08
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
1-[3-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone
CID 25365387
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
(1R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 42211395
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
(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 28640838
1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine
CID 45186281
N-(1H-benzimidazol-2-ylmethyl)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 45181977
1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]ethanamine
CID 45201788

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]ethanamine?
The IUPAC name of 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]ethanamine (CID 45235389) is 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]ethanamine.
What is the SMILES notation for 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]ethanamine?
The canonical SMILES for 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]ethanamine is Cc1cccc(-c2ncc(CNC(C)c3cnn(-c4ccc(F)cc4F)c3C)cn2)c1.
What is the InChIKey of 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]ethanamine?
The InChIKey is SEIHGKCUJYFWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5/c1-15-5-4-6-19(9-15)24-28-12-18(13-29-24)11-27-16(2)21-14-30-31(17(21)3)23-8-7-20(25)10-22(23)26/h4-10,12-14,16,27H,11H2,1-3H3.
What are the key properties of 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]ethanamine?
1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]ethanamine has a molecular weight of 419.48 g/mol, XLogP of 5.08, 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-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]ethanamine is sourced from PubChem (CID 45235389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).