1-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]ethanol;N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-N-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine

C34H40F10N10O2 — CID 159579126

IUPAC1-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]ethanol;N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-N-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine
SMILESCC(O)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C(F)(F)F)n2)n1.COC(C)c1cc(N(C)C2CCC(F)(F)CC2)nc(-n2ccc(C(F)(F)F)n2)n1
InChIInChI=1S/C18H22F5N5O.C16H18F5N5O/c1-11(29-3)13-10-15(27(2)12-4-7-17(19,20)8-5-12)25-16(24-13)28-9-6-14(26-28)18(21,22)23;1-9(27)11-8-13(22-10-2-5-15(17,18)6-3-10)24-14(23-11)26-7-4-12(25-26)16(19,20)21/h6,9-12H,4-5,7-8H2,1-3H3;4,7-10,27H,2-3,5-6H2,1H3,(H,22,23,24)
InChIKeyMIUBLKIGWWWZHA-UHFFFAOYSA-N
MW810.74 g/mol
LogP8.13
Rot. Bonds9

About 1-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]ethanol;N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-N-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine

1-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]ethanol;N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-N-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine (PubChem CID 159579126) has the molecular formula C34H40F10N10O2 and a molecular weight of 810.74 g/mol. Its IUPAC name is 1-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]ethanol;N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-N-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]ethanol;N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-N-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine
PubChem CID159579126
Molecular FormulaC34H40F10N10O2
Molecular Weight810.74 g/mol
Exact Mass810.32
IUPAC Name1-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]ethanol;N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-N-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine
SMILESCC(O)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C(F)(F)F)n2)n1.COC(C)c1cc(N(C)C2CCC(F)(F)CC2)nc(-n2ccc(C(F)(F)F)n2)n1
InChIInChI=1S/C18H22F5N5O.C16H18F5N5O/c1-11(29-3)13-10-15(27(2)12-4-7-17(19,20)8-5-12)25-16(24-13)28-9-6-14(26-28)18(21,22)23;1-9(27)11-8-13(22-10-2-5-15(17,18)6-3-10)24-14(23-11)26-7-4-12(25-26)16(19,20)21/h6,9-12H,4-5,7-8H2,1-3H3;4,7-10,27H,2-3,5-6H2,1H3,(H,22,23,24)
InChIKeyMIUBLKIGWWWZHA-UHFFFAOYSA-N
XLogP8.13
TPSA131.93 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.74
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]ethanol;N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-N-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine with MolForge

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Related Compounds

(1S)-1-[6-[(4,4-difluorocyclohexyl)amino]-2-[5-[(1R)-1-[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]ethoxy]-3-methylpyrazol-1-yl]pyrimidin-4-yl]ethanol
CID 132206638
1-[1-[4-[(4,4-Difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazol-3-yl]ethanol
CID 132206642
N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine
CID 132206796
N-(4,4-difluorocyclohexyl)-4-(1-methoxyethyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine
CID 132206985
1-[2-[(4,4-Difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]ethanol
CID 132206988
1-[2-[(4,4-Difluorocyclohexyl)amino]-6-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]ethanol
CID 132206989
N-(4,4-difluorocyclohexyl)-4-[3-(1,1-difluoroprop-2-enyl)pyrazol-1-yl]-6-(1-methoxyethyl)pyrimidin-2-amine
CID 132206994
[6-[(4,4-Difluorocyclohexyl)amino]-2-[5-[1-[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]ethoxy]-3-methylpyrazol-1-yl]pyrimidin-4-yl]methanol
CID 132207231
1-[6-[(4,4-Difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]ethanol
CID 132207462
N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine
CID 132207682
1-[1-[4-[(4,4-Difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazol-3-yl]propan-1-ol
CID 139300122
1-[6-[(4,4-Difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]ethanol
CID 139300188

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]ethanol;N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-N-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine?
The IUPAC name of 1-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]ethanol;N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-N-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine (CID 159579126) is 1-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]ethanol;N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-N-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 1-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]ethanol;N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-N-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine?
The canonical SMILES for 1-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]ethanol;N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-N-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine is CC(O)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C(F)(F)F)n2)n1.COC(C)c1cc(N(C)C2CCC(F)(F)CC2)nc(-n2ccc(C(F)(F)F)n2)n1.
What is the InChIKey of 1-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]ethanol;N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-N-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine?
The InChIKey is MIUBLKIGWWWZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F5N5O.C16H18F5N5O/c1-11(29-3)13-10-15(27(2)12-4-7-17(19,20)8-5-12)25-16(24-13)28-9-6-14(26-28)18(21,22)23;1-9(27)11-8-13(22-10-2-5-15(17,18)6-3-10)24-14(23-11)26-7-4-12(25-26)16(19,20)21/h6,9-12H,4-5,7-8H2,1-3H3;4,7-10,27H,2-3,5-6H2,1H3,(H,22,23,24).
What are the key properties of 1-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]ethanol;N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-N-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine?
1-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]ethanol;N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-N-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine has a molecular weight of 810.74 g/mol, XLogP of 8.13, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]ethanol;N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-N-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 159579126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).