4-[[2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol

C16H20F3N5O2 — CID 165385629

IUPAC4-[[2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol
SMILESCc1nn(C(F)F)cc1Nc1ncc(F)c(OCC2CCC(O)CC2)n1
InChIInChI=1S/C16H20F3N5O2/c1-9-13(7-24(23-9)15(18)19)21-16-20-6-12(17)14(22-16)26-8-10-2-4-11(25)5-3-10/h6-7,10-11,15,25H,2-5,8H2,1H3,(H,20,21,22)
InChIKeyYHGQTZIFMWBATR-UHFFFAOYSA-N
MW371.36 g/mol
LogP3.19
Rot. Bonds6

About 4-[[2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol

4-[[2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol (PubChem CID 165385629) has the molecular formula C16H20F3N5O2 and a molecular weight of 371.36 g/mol. Its IUPAC name is 4-[[2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol
PubChem CID165385629
Molecular FormulaC16H20F3N5O2
Molecular Weight371.36 g/mol
Exact Mass371.16
IUPAC Name4-[[2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol
SMILESCc1nn(C(F)F)cc1Nc1ncc(F)c(OCC2CCC(O)CC2)n1
InChIInChI=1S/C16H20F3N5O2/c1-9-13(7-24(23-9)15(18)19)21-16-20-6-12(17)14(22-16)26-8-10-2-4-11(25)5-3-10/h6-7,10-11,15,25H,2-5,8H2,1H3,(H,20,21,22)
InChIKeyYHGQTZIFMWBATR-UHFFFAOYSA-N
XLogP3.19
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol?
The IUPAC name of 4-[[2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol (CID 165385629) is 4-[[2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[[2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol?
The canonical SMILES for 4-[[2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol is Cc1nn(C(F)F)cc1Nc1ncc(F)c(OCC2CCC(O)CC2)n1.
What is the InChIKey of 4-[[2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol?
The InChIKey is YHGQTZIFMWBATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5O2/c1-9-13(7-24(23-9)15(18)19)21-16-20-6-12(17)14(22-16)26-8-10-2-4-11(25)5-3-10/h6-7,10-11,15,25H,2-5,8H2,1H3,(H,20,21,22).
What are the key properties of 4-[[2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol?
4-[[2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol has a molecular weight of 371.36 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol is sourced from PubChem (CID 165385629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).