1-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]ethanol

C16H18F5N5O — CID 139300188

IUPAC1-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]ethanol
SMILESCC(O)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C(F)(F)F)n2)n1
InChIInChI=1S/C16H18F5N5O/c1-9(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/h4,7-10,27H,2-3,5-6H2,1H3,(H,22,23,24)
InChIKeyIBLNWIOSYBHDEJ-UHFFFAOYSA-N
MW391.34 g/mol
LogP3.72
Rot. Bonds4

About 1-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]ethanol

1-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]ethanol (PubChem CID 139300188) has the molecular formula C16H18F5N5O and a molecular weight of 391.34 g/mol. Its IUPAC name is 1-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]ethanol.

Molecular Properties

Compound Name1-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]ethanol
PubChem CID139300188
Molecular FormulaC16H18F5N5O
Molecular Weight391.34 g/mol
Exact Mass391.14
IUPAC Name1-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]ethanol
SMILESCC(O)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C(F)(F)F)n2)n1
InChIInChI=1S/C16H18F5N5O/c1-9(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/h4,7-10,27H,2-3,5-6H2,1H3,(H,22,23,24)
InChIKeyIBLNWIOSYBHDEJ-UHFFFAOYSA-N
XLogP3.72
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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?
The IUPAC name of 1-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]ethanol (CID 139300188) is 1-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]ethanol.
What is the SMILES notation for 1-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]ethanol?
The canonical SMILES for 1-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]ethanol is CC(O)c1cc(NC2CCC(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?
The InChIKey is IBLNWIOSYBHDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F5N5O/c1-9(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/h4,7-10,27H,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?
1-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]ethanol has a molecular weight of 391.34 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 139300188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).