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

C21H21F3N8 — CID 168893996

IUPAC4-(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
SMILESCc1cn[nH]c1-c1nc(N[C@@H]2CCC[C@H](c3nnc4ccccn34)C2)ncc1C(F)(F)F
InChIInChI=1S/C21H21F3N8/c1-12-10-26-30-17(12)18-15(21(22,23)24)11-25-20(28-18)27-14-6-4-5-13(9-14)19-31-29-16-7-2-3-8-32(16)19/h2-3,7-8,10-11,13-14H,4-6,9H2,1H3,(H,26,30)(H,25,27,28)/t13-,14+/m0/s1
InChIKeyXCZLHCBZLXAMSC-UONOGXRCSA-N
MW442.45 g/mol
LogP4.37
Rot. Bonds4

About 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

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 (PubChem CID 168893996) has the molecular formula C21H21F3N8 and a molecular weight of 442.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID168893996
Molecular FormulaC21H21F3N8
Molecular Weight442.45 g/mol
Exact Mass442.18
IUPAC Name4-(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
SMILESCc1cn[nH]c1-c1nc(N[C@@H]2CCC[C@H](c3nnc4ccccn34)C2)ncc1C(F)(F)F
InChIInChI=1S/C21H21F3N8/c1-12-10-26-30-17(12)18-15(21(22,23)24)11-25-20(28-18)27-14-6-4-5-13(9-14)19-31-29-16-7-2-3-8-32(16)19/h2-3,7-8,10-11,13-14H,4-6,9H2,1H3,(H,26,30)(H,25,27,28)/t13-,14+/m0/s1
InChIKeyXCZLHCBZLXAMSC-UONOGXRCSA-N
XLogP4.37
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 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
2-[[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]amino]-5-(trifluoromethyl)-1H-pyrimidin-6-one
CID 168894168
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
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
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-nitro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine
CID 168894214
5-chloro-N-[(1R,3R)-3-methylcyclohexyl]-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-amine
CID 129306193
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
(3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexan-1-amine
CID 175891290
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cn[nH]c1-c1nc(N[C@@H]2CCC[C@H](c3nnc4ccccn34)C2)ncc1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is XCZLHCBZLXAMSC-UONOGXRCSA-N. The full InChI is InChI=1S/C21H21F3N8/c1-12-10-26-30-17(12)18-15(21(22,23)24)11-25-20(28-18)27-14-6-4-5-13(9-14)19-31-29-16-7-2-3-8-32(16)19/h2-3,7-8,10-11,13-14H,4-6,9H2,1H3,(H,26,30)(H,25,27,28)/t13-,14+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 442.45 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168893996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).