1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-(2-methylsulfonylethyl)amino]cyclohexyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one

C31H39F3N6O3S — CID 163502013

IUPAC1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-(2-methylsulfonylethyl)amino]cyclohexyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
SMILESCS(=O)(=O)CCN(c1nccc(Nc2cc(C3CCCC3)[nH]n2)n1)C1CCC(CC(=O)Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C31H39F3N6O3S/c1-44(42,43)16-15-40(30-35-14-13-28(37-30)36-29-20-27(38-39-29)23-6-2-3-7-23)25-11-9-21(10-12-25)18-26(41)19-22-5-4-8-24(17-22)31(32,33)34/h4-5,8,13-14,17,20-21,23,25H,2-3,6-7,9-12,15-16,18-19H2,1H3,(H2,35,36,37,38,39)
InChIKeyYSFRNKPILZTXCP-UHFFFAOYSA-N
MW632.75 g/mol
LogP6.23
Rot. Bonds12

About 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-(2-methylsulfonylethyl)amino]cyclohexyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one

1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-(2-methylsulfonylethyl)amino]cyclohexyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 163502013) has the molecular formula C31H39F3N6O3S and a molecular weight of 632.75 g/mol. Its IUPAC name is 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-(2-methylsulfonylethyl)amino]cyclohexyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-(2-methylsulfonylethyl)amino]cyclohexyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
PubChem CID163502013
Molecular FormulaC31H39F3N6O3S
Molecular Weight632.75 g/mol
Exact Mass632.28
IUPAC Name1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-(2-methylsulfonylethyl)amino]cyclohexyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
SMILESCS(=O)(=O)CCN(c1nccc(Nc2cc(C3CCCC3)[nH]n2)n1)C1CCC(CC(=O)Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C31H39F3N6O3S/c1-44(42,43)16-15-40(30-35-14-13-28(37-30)36-29-20-27(38-39-29)23-6-2-3-7-23)25-11-9-21(10-12-25)18-26(41)19-22-5-4-8-24(17-22)31(32,33)34/h4-5,8,13-14,17,20-21,23,25H,2-3,6-7,9-12,15-16,18-19H2,1H3,(H2,35,36,37,38,39)
InChIKeyYSFRNKPILZTXCP-UHFFFAOYSA-N
XLogP6.23
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.75
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-(2-methylsulfonylethyl)amino]cyclohexyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one with MolForge

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Related Compounds

1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1-bicyclo[2.1.1]hexanyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 163748364
N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]cyclohexyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 169002608
4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-(4-ethylcyclohexyl)-2-N-methylpyrimidine-2,4-diamine
CID 163497605
1-[(1S,2S,4S,5S)-5-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-bicyclo[2.2.1]heptanyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 166866983
1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1-methylcyclohexyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 166866982
1-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 118888845
(Z)-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methyl-[[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]methylidene]azanium
CID 154687150
N-(5-cyano-2,3-dihydro-1H-inden-2-yl)-2-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]acetamide
CID 169002632
[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methyl-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]azanium
CID 154687428
1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(1-cyclopropylpiperidin-4-yl)propan-2-one
CID 163628097
4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-[4-[[3-(trifluoromethyl)anilino]methoxymethyl]phenyl]pyrimidine-2,4-diamine
CID 162616929
tert-butyl N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]propyl]carbamate;ethene
CID 169170123

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-(2-methylsulfonylethyl)amino]cyclohexyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-(2-methylsulfonylethyl)amino]cyclohexyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one (CID 163502013) is 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-(2-methylsulfonylethyl)amino]cyclohexyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-(2-methylsulfonylethyl)amino]cyclohexyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-(2-methylsulfonylethyl)amino]cyclohexyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one is CS(=O)(=O)CCN(c1nccc(Nc2cc(C3CCCC3)[nH]n2)n1)C1CCC(CC(=O)Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-(2-methylsulfonylethyl)amino]cyclohexyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is YSFRNKPILZTXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N6O3S/c1-44(42,43)16-15-40(30-35-14-13-28(37-30)36-29-20-27(38-39-29)23-6-2-3-7-23)25-11-9-21(10-12-25)18-26(41)19-22-5-4-8-24(17-22)31(32,33)34/h4-5,8,13-14,17,20-21,23,25H,2-3,6-7,9-12,15-16,18-19H2,1H3,(H2,35,36,37,38,39).
What are the key properties of 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-(2-methylsulfonylethyl)amino]cyclohexyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-(2-methylsulfonylethyl)amino]cyclohexyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 632.75 g/mol, XLogP of 6.23, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-(2-methylsulfonylethyl)amino]cyclohexyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 163502013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).