1-[4-[5-[2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

C36H34F5N11O — CID 171811673

IUPAC1-[4-[5-[2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCc1c(Nc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(CC(O)(Cn4cncn4)c4ccc(F)cc4F)CC3)n2)cnn1C1CC1(F)F
InChIInChI=1S/C36H34F5N11O/c1-22-30(16-45-52(22)31-15-36(31,40)41)48-34-43-11-8-29(47-34)33-32(23-2-4-24(37)5-3-23)44-21-51(33)26-9-12-49(13-10-26)17-35(53,18-50-20-42-19-46-50)27-7-6-25(38)14-28(27)39/h2-8,11,14,16,19-21,26,31,53H,9-10,12-13,15,17-18H2,1H3,(H,43,47,48)
InChIKeyYRJUQFMJSMHZCQ-UHFFFAOYSA-N
MW731.73 g/mol
LogP6.07
Rot. Bonds11

About 1-[4-[5-[2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

1-[4-[5-[2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 171811673) has the molecular formula C36H34F5N11O and a molecular weight of 731.73 g/mol. Its IUPAC name is 1-[4-[5-[2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[4-[5-[2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID171811673
Molecular FormulaC36H34F5N11O
Molecular Weight731.73 g/mol
Exact Mass731.29
IUPAC Name1-[4-[5-[2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCc1c(Nc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(CC(O)(Cn4cncn4)c4ccc(F)cc4F)CC3)n2)cnn1C1CC1(F)F
InChIInChI=1S/C36H34F5N11O/c1-22-30(16-45-52(22)31-15-36(31,40)41)48-34-43-11-8-29(47-34)33-32(23-2-4-24(37)5-3-23)44-21-51(33)26-9-12-49(13-10-26)17-35(53,18-50-20-42-19-46-50)27-7-6-25(38)14-28(27)39/h2-8,11,14,16,19-21,26,31,53H,9-10,12-13,15,17-18H2,1H3,(H,43,47,48)
InChIKeyYRJUQFMJSMHZCQ-UHFFFAOYSA-N
XLogP6.07
TPSA127.63 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500731.73
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[4-[5-[2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol with MolForge

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Related Compounds

(2R)-4-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 171811893
(2S)-1-[2-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 171811704
(2R)-1-[1-[2-[2-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethoxy]ethoxymethyl]piperidin-4-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 171811834
N'-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]ethane-1,2-diamine
CID 142630915
2-(2,4-difluorophenyl)-1-[4-[4-(4-fluorophenyl)phenyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 156821603
(2S)-2-(2,4-difluorophenyl)-1-(4-ethylidenepiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 145196912
2-(2,4-difluorophenyl)-1-(4-ethylidenepiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 145196921
(3S)-3-(2,4-difluorophenyl)-N-[4-[6-fluoro-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]-3-hydroxy-4-(1,2,4-triazol-1-yl)butanamide
CID 171811776
4-[5-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)imidazol-4-yl]-N-propan-2-ylpyrimidin-2-amine
CID 23133387
N-(3-bromophenyl)-4-[5-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)imidazol-4-yl]pyrimidin-2-amine
CID 23133386
1-ethynyl-4-[4-(4-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]cyclohexan-1-ol
CID 152782025
2-(2,4-difluorophenyl)-1-[methyl(piperidin-4-yl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 50907306

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 1-[4-[5-[2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 171811673) is 1-[4-[5-[2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[4-[5-[2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[4-[5-[2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is Cc1c(Nc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(CC(O)(Cn4cncn4)c4ccc(F)cc4F)CC3)n2)cnn1C1CC1(F)F.
What is the InChIKey of 1-[4-[5-[2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is YRJUQFMJSMHZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F5N11O/c1-22-30(16-45-52(22)31-15-36(31,40)41)48-34-43-11-8-29(47-34)33-32(23-2-4-24(37)5-3-23)44-21-51(33)26-9-12-49(13-10-26)17-35(53,18-50-20-42-19-46-50)27-7-6-25(38)14-28(27)39/h2-8,11,14,16,19-21,26,31,53H,9-10,12-13,15,17-18H2,1H3,(H,43,47,48).
What are the key properties of 1-[4-[5-[2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
1-[4-[5-[2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 731.73 g/mol, XLogP of 6.07, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 171811673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).