2-[[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]amino]-5-(trifluoromethyl)-1H-pyrimidin-6-one

C17H17F3N6O — CID 168894168

IUPAC2-[[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]amino]-5-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(N[C@@H]2CCC[C@H](c3nnc4ccccn34)C2)ncc1C(F)(F)F
InChIInChI=1S/C17H17F3N6O/c18-17(19,20)12-9-21-16(23-15(12)27)22-11-5-3-4-10(8-11)14-25-24-13-6-1-2-7-26(13)14/h1-2,6-7,9-11H,3-5,8H2,(H2,21,22,23,27)/t10-,11+/m0/s1
InChIKeyKKYZUABFZLSCGR-WDEREUQCSA-N
MW378.36 g/mol
LogP2.97
Rot. Bonds3

About 2-[[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]amino]-5-(trifluoromethyl)-1H-pyrimidin-6-one

2-[[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]amino]-5-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 168894168) has the molecular formula C17H17F3N6O and a molecular weight of 378.36 g/mol. Its IUPAC name is 2-[[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]amino]-5-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]amino]-5-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID168894168
Molecular FormulaC17H17F3N6O
Molecular Weight378.36 g/mol
Exact Mass378.14
IUPAC Name2-[[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]amino]-5-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(N[C@@H]2CCC[C@H](c3nnc4ccccn34)C2)ncc1C(F)(F)F
InChIInChI=1S/C17H17F3N6O/c18-17(19,20)12-9-21-16(23-15(12)27)22-11-5-3-4-10(8-11)14-25-24-13-6-1-2-7-26(13)14/h1-2,6-7,9-11H,3-5,8H2,(H2,21,22,23,27)/t10-,11+/m0/s1
InChIKeyKKYZUABFZLSCGR-WDEREUQCSA-N
XLogP2.97
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]amino]-5-(trifluoromethyl)-1H-pyrimidin-6-one 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-(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
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
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
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
(3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexan-1-amine
CID 175891290
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
3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 34042724
3-(1-spiro[2.3]hexan-5-ylsulfonylpiperidin-3-yl)-[1,2,4]triazolo[4,3-a]pyridine
CID 154786862
3-(oxan-3-yl)-[1,2,4]triazolo[4,3-a]pyridine
CID 117138986
3-(thian-4-yl)-[1,2,4]triazolo[4,3-a]pyridine
CID 117138801
cis-(1R,3S)-3-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclohexan-1-amine
CID 168894014

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]amino]-5-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]amino]-5-(trifluoromethyl)-1H-pyrimidin-6-one (CID 168894168) is 2-[[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]amino]-5-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]amino]-5-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]amino]-5-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1[nH]c(N[C@@H]2CCC[C@H](c3nnc4ccccn34)C2)ncc1C(F)(F)F.
What is the InChIKey of 2-[[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]amino]-5-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is KKYZUABFZLSCGR-WDEREUQCSA-N. The full InChI is InChI=1S/C17H17F3N6O/c18-17(19,20)12-9-21-16(23-15(12)27)22-11-5-3-4-10(8-11)14-25-24-13-6-1-2-7-26(13)14/h1-2,6-7,9-11H,3-5,8H2,(H2,21,22,23,27)/t10-,11+/m0/s1.
What are the key properties of 2-[[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]amino]-5-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]amino]-5-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 378.36 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]amino]-5-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 168894168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).