1-[4-[4-[2-(cyclopentylamino)pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone

C26H28F4N6O2 — CID 10256520

IUPAC1-[4-[4-[2-(cyclopentylamino)pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCC(c2[nH]nc(-c3ccc(F)c(C(F)(F)F)c3)c2-c2ccnc(NC3CCCC3)n2)CC1
InChIInChI=1S/C26H28F4N6O2/c27-19-6-5-16(13-18(19)26(28,29)30)24-22(20-7-10-31-25(33-20)32-17-3-1-2-4-17)23(34-35-24)15-8-11-36(12-9-15)21(38)14-37/h5-7,10,13,15,17,37H,1-4,8-9,11-12,14H2,(H,34,35)(H,31,32,33)
InChIKeyHVXLGTAOJFHMFF-UHFFFAOYSA-N
MW532.54 g/mol
LogP4.74
Rot. Bonds6

About 1-[4-[4-[2-(cyclopentylamino)pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone

1-[4-[4-[2-(cyclopentylamino)pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 10256520) has the molecular formula C26H28F4N6O2 and a molecular weight of 532.54 g/mol. Its IUPAC name is 1-[4-[4-[2-(cyclopentylamino)pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[4-[2-(cyclopentylamino)pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
PubChem CID10256520
Molecular FormulaC26H28F4N6O2
Molecular Weight532.54 g/mol
Exact Mass532.22
IUPAC Name1-[4-[4-[2-(cyclopentylamino)pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCC(c2[nH]nc(-c3ccc(F)c(C(F)(F)F)c3)c2-c2ccnc(NC3CCCC3)n2)CC1
InChIInChI=1S/C26H28F4N6O2/c27-19-6-5-16(13-18(19)26(28,29)30)24-22(20-7-10-31-25(33-20)32-17-3-1-2-4-17)23(34-35-24)15-8-11-36(12-9-15)21(38)14-37/h5-7,10,13,15,17,37H,1-4,8-9,11-12,14H2,(H,34,35)(H,31,32,33)
InChIKeyHVXLGTAOJFHMFF-UHFFFAOYSA-N
XLogP4.74
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.54
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[4-[4-[2-(cyclopentylamino)pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone with MolForge

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Related Compounds

Sd-0006
CID 9865587
1-[[4-[2-[[1-(2-Hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one
CID 118139347
CID 140749041
CID 140749041
US10759793, Example 32
CID 124125725
N-(4-(4-(2-(cyclopentylamino)pyrimidin-4-yl)-1H-pyrazol-3-yl)cyclohexyl)acetamide
CID 44591769
1-[6-[[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone
CID 162644545
p38 MAPK-IN-2
CID 10364560
US11370784, Example 61
CID 134418911
(2R)-3-methyl-2-[[4-(5-pyridin-4-yl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]butan-1-ol
CID 118741313
2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]-1-[4-(2-hydroxyacetyl)piperazin-1-yl]ethanone
CID 141724141
2-[[5-Fluoro-2-[3-(4-methylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pyrimidin-4-yl]amino]ethanol
CID 31224597
[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone
CID 56744478

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(cyclopentylamino)pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[4-[2-(cyclopentylamino)pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone (CID 10256520) is 1-[4-[4-[2-(cyclopentylamino)pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[4-[2-(cyclopentylamino)pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[4-[2-(cyclopentylamino)pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone is O=C(CO)N1CCC(c2[nH]nc(-c3ccc(F)c(C(F)(F)F)c3)c2-c2ccnc(NC3CCCC3)n2)CC1.
What is the InChIKey of 1-[4-[4-[2-(cyclopentylamino)pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
The InChIKey is HVXLGTAOJFHMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4N6O2/c27-19-6-5-16(13-18(19)26(28,29)30)24-22(20-7-10-31-25(33-20)32-17-3-1-2-4-17)23(34-35-24)15-8-11-36(12-9-15)21(38)14-37/h5-7,10,13,15,17,37H,1-4,8-9,11-12,14H2,(H,34,35)(H,31,32,33).
What are the key properties of 1-[4-[4-[2-(cyclopentylamino)pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
1-[4-[4-[2-(cyclopentylamino)pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 532.54 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(cyclopentylamino)pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 10256520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).