N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine

C17H20F5N5O — CID 139300440

IUPACN-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine
SMILESCOC(C)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C(F)(F)F)n2)n1
InChIInChI=1S/C17H20F5N5O/c1-10(28-2)12-9-14(23-11-3-6-16(18,19)7-4-11)25-15(24-12)27-8-5-13(26-27)17(20,21)22/h5,8-11H,3-4,6-7H2,1-2H3,(H,23,24,25)
InChIKeyRFVHHEUGDLBCTN-UHFFFAOYSA-N
MW405.37 g/mol
LogP4.38
Rot. Bonds5

About N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine

N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine (PubChem CID 139300440) has the molecular formula C17H20F5N5O and a molecular weight of 405.37 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine
PubChem CID139300440
Molecular FormulaC17H20F5N5O
Molecular Weight405.37 g/mol
Exact Mass405.16
IUPAC NameN-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine
SMILESCOC(C)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C(F)(F)F)n2)n1
InChIInChI=1S/C17H20F5N5O/c1-10(28-2)12-9-14(23-11-3-6-16(18,19)7-4-11)25-15(24-12)27-8-5-13(26-27)17(20,21)22/h5,8-11H,3-4,6-7H2,1-2H3,(H,23,24,25)
InChIKeyRFVHHEUGDLBCTN-UHFFFAOYSA-N
XLogP4.38
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine?
The IUPAC name of N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine (CID 139300440) is N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine is COC(C)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C(F)(F)F)n2)n1.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine?
The InChIKey is RFVHHEUGDLBCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F5N5O/c1-10(28-2)12-9-14(23-11-3-6-16(18,19)7-4-11)25-15(24-12)27-8-5-13(26-27)17(20,21)22/h5,8-11H,3-4,6-7H2,1-2H3,(H,23,24,25).
What are the key properties of N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine?
N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine has a molecular weight of 405.37 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 139300440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).