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

C16H16F5N5O — CID 139300482

IUPAC1-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]ethanone
SMILESCC(=O)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C(F)(F)F)n2)n1
InChIInChI=1S/C16H16F5N5O/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/h4,7-8,10H,2-3,5-6H2,1H3,(H,22,23,24)
InChIKeyFLBKCOTUJJMTSI-UHFFFAOYSA-N
MW389.33 g/mol
LogP3.87
Rot. Bonds4

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

1-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]ethanone (PubChem CID 139300482) has the molecular formula C16H16F5N5O and a molecular weight of 389.33 g/mol. Its IUPAC name is 1-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]ethanone
PubChem CID139300482
Molecular FormulaC16H16F5N5O
Molecular Weight389.33 g/mol
Exact Mass389.13
IUPAC Name1-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]ethanone
SMILESCC(=O)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C(F)(F)F)n2)n1
InChIInChI=1S/C16H16F5N5O/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/h4,7-8,10H,2-3,5-6H2,1H3,(H,22,23,24)
InChIKeyFLBKCOTUJJMTSI-UHFFFAOYSA-N
XLogP3.87
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 53.87
H-Bond Donors ≤ 51
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]ethanone?
The IUPAC name of 1-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]ethanone (CID 139300482) is 1-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]ethanone.
What is the SMILES notation for 1-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]ethanone?
The canonical SMILES for 1-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]ethanone 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]ethanone?
The InChIKey is FLBKCOTUJJMTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F5N5O/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/h4,7-8,10H,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]ethanone?
1-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]ethanone has a molecular weight of 389.33 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 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]ethanone is sourced from PubChem (CID 139300482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).