4-[(3R)-oxan-3-yl]oxy-N-[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine

C22H25F3N6O2 — CID 168894142

IUPAC4-[(3R)-oxan-3-yl]oxy-N-[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1cnc(N[C@@H]2CCC[C@H](c3nnc4ccccn34)C2)nc1O[C@@H]1CCCOC1
InChIInChI=1S/C22H25F3N6O2/c23-22(24,25)17-12-26-21(28-20(17)33-16-7-4-10-32-13-16)27-15-6-3-5-14(11-15)19-30-29-18-8-1-2-9-31(18)19/h1-2,8-9,12,14-16H,3-7,10-11,13H2,(H,26,27,28)/t14-,15+,16+/m0/s1
InChIKeyJDIZLOXWJQPCHW-ARFHVFGLSA-N
MW462.48 g/mol
LogP4.23
Rot. Bonds5

About 4-[(3R)-oxan-3-yl]oxy-N-[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine

4-[(3R)-oxan-3-yl]oxy-N-[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 168894142) has the molecular formula C22H25F3N6O2 and a molecular weight of 462.48 g/mol. Its IUPAC name is 4-[(3R)-oxan-3-yl]oxy-N-[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3R)-oxan-3-yl]oxy-N-[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID168894142
Molecular FormulaC22H25F3N6O2
Molecular Weight462.48 g/mol
Exact Mass462.20
IUPAC Name4-[(3R)-oxan-3-yl]oxy-N-[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1cnc(N[C@@H]2CCC[C@H](c3nnc4ccccn34)C2)nc1O[C@@H]1CCCOC1
InChIInChI=1S/C22H25F3N6O2/c23-22(24,25)17-12-26-21(28-20(17)33-16-7-4-10-32-13-16)27-15-6-3-5-14(11-15)19-30-29-18-8-1-2-9-31(18)19/h1-2,8-9,12,14-16H,3-7,10-11,13H2,(H,26,27,28)/t14-,15+,16+/m0/s1
InChIKeyJDIZLOXWJQPCHW-ARFHVFGLSA-N
XLogP4.23
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[(3R)-oxan-3-yl]oxy-N-[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

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Related Compounds

4-cyclopropyl-N-[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 168894147
4-[[(2R)-4,4-dimethyloxetan-2-yl]methoxy]-N-[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 175891250
N-[(1R,3S)-3-(6-nitro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine
CID 168894214
tert-butyl 2-methyl-3-[2-[[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyazetidine-1-carboxylate
CID 168894209
N-[(1R,3S)-3-[6-(2-methoxypyrimidin-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine
CID 175890934
N-[(1R,3S)-3-[7-methoxy-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine
CID 175890537
N-[(1R,3S)-3-[7-(difluoromethoxy)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine
CID 175890589
4-(4-methyl-1H-pyrazol-5-yl)-N-[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 168893996
6-methoxy-3-[(1S,3R)-3-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
CID 175891315
2-[[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]amino]-5-(trifluoromethyl)-1H-pyrimidin-6-one
CID 168894168
N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine
CID 168893867
3-(oxan-3-yl)-[1,2,4]triazolo[4,3-a]pyridine
CID 117138986

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-oxan-3-yl]oxy-N-[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[(3R)-oxan-3-yl]oxy-N-[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 168894142) is 4-[(3R)-oxan-3-yl]oxy-N-[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[(3R)-oxan-3-yl]oxy-N-[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[(3R)-oxan-3-yl]oxy-N-[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine is FC(F)(F)c1cnc(N[C@@H]2CCC[C@H](c3nnc4ccccn34)C2)nc1O[C@@H]1CCCOC1.
What is the InChIKey of 4-[(3R)-oxan-3-yl]oxy-N-[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is JDIZLOXWJQPCHW-ARFHVFGLSA-N. The full InChI is InChI=1S/C22H25F3N6O2/c23-22(24,25)17-12-26-21(28-20(17)33-16-7-4-10-32-13-16)27-15-6-3-5-14(11-15)19-30-29-18-8-1-2-9-31(18)19/h1-2,8-9,12,14-16H,3-7,10-11,13H2,(H,26,27,28)/t14-,15+,16+/m0/s1.
What are the key properties of 4-[(3R)-oxan-3-yl]oxy-N-[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-[(3R)-oxan-3-yl]oxy-N-[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 462.48 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-oxan-3-yl]oxy-N-[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 168894142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).