4-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol

C16H19ClF3N5O — CID 167425896

IUPAC4-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Nc2nc(Cl)ncc2-c2ccn(CC(F)(F)F)n2)CC1
InChIInChI=1S/C16H19ClF3N5O/c1-15(26)5-2-10(3-6-15)22-13-11(8-21-14(17)23-13)12-4-7-25(24-12)9-16(18,19)20/h4,7-8,10,26H,2-3,5-6,9H2,1H3,(H,21,22,23)
InChIKeyPQOSLNVPCNPDCQ-UHFFFAOYSA-N
MW389.81 g/mol
LogP3.66
Rot. Bonds4

About 4-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol

4-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol (PubChem CID 167425896) has the molecular formula C16H19ClF3N5O and a molecular weight of 389.81 g/mol. Its IUPAC name is 4-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol
PubChem CID167425896
Molecular FormulaC16H19ClF3N5O
Molecular Weight389.81 g/mol
Exact Mass389.12
IUPAC Name4-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Nc2nc(Cl)ncc2-c2ccn(CC(F)(F)F)n2)CC1
InChIInChI=1S/C16H19ClF3N5O/c1-15(26)5-2-10(3-6-15)22-13-11(8-21-14(17)23-13)12-4-7-25(24-12)9-16(18,19)20/h4,7-8,10,26H,2-3,5-6,9H2,1H3,(H,21,22,23)
InChIKeyPQOSLNVPCNPDCQ-UHFFFAOYSA-N
XLogP3.66
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.81
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol (CID 167425896) is 4-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol is CC1(O)CCC(Nc2nc(Cl)ncc2-c2ccn(CC(F)(F)F)n2)CC1.
What is the InChIKey of 4-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol?
The InChIKey is PQOSLNVPCNPDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF3N5O/c1-15(26)5-2-10(3-6-15)22-13-11(8-21-14(17)23-13)12-4-7-25(24-12)9-16(18,19)20/h4,7-8,10,26H,2-3,5-6,9H2,1H3,(H,21,22,23).
What are the key properties of 4-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol?
4-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 389.81 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 167425896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).