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

C15H16F5N5O — CID 139300537

IUPAC[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methanol
SMILESOCc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C(F)(F)F)n2)n1
InChIInChI=1S/C15H16F5N5O/c16-14(17)4-1-9(2-5-14)21-12-7-10(8-26)22-13(23-12)25-6-3-11(24-25)15(18,19)20/h3,6-7,9,26H,1-2,4-5,8H2,(H,21,22,23)
InChIKeyGWNKYNVYYKJALB-UHFFFAOYSA-N
MW377.32 g/mol
LogP3.16
Rot. Bonds4

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

[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methanol (PubChem CID 139300537) has the molecular formula C15H16F5N5O and a molecular weight of 377.32 g/mol. Its IUPAC name is [6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methanol.

Molecular Properties

Compound Name[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methanol
PubChem CID139300537
Molecular FormulaC15H16F5N5O
Molecular Weight377.32 g/mol
Exact Mass377.13
IUPAC Name[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methanol
SMILESOCc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C(F)(F)F)n2)n1
InChIInChI=1S/C15H16F5N5O/c16-14(17)4-1-9(2-5-14)21-12-7-10(8-26)22-13(23-12)25-6-3-11(24-25)15(18,19)20/h3,6-7,9,26H,1-2,4-5,8H2,(H,21,22,23)
InChIKeyGWNKYNVYYKJALB-UHFFFAOYSA-N
XLogP3.16
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methanol?
The IUPAC name of [6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methanol (CID 139300537) is [6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methanol.
What is the SMILES notation for [6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methanol?
The canonical SMILES for [6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methanol is OCc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C(F)(F)F)n2)n1.
What is the InChIKey of [6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methanol?
The InChIKey is GWNKYNVYYKJALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F5N5O/c16-14(17)4-1-9(2-5-14)21-12-7-10(8-26)22-13(23-12)25-6-3-11(24-25)15(18,19)20/h3,6-7,9,26H,1-2,4-5,8H2,(H,21,22,23).
What are the key properties of [6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methanol?
[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methanol has a molecular weight of 377.32 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methanol is sourced from PubChem (CID 139300537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).