4-[(1R,3S)-3-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-6-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine

C20H20BrF3N6O2 — CID 175890836

IUPAC4-[(1R,3S)-3-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-6-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESNc1nc(OC2COC2)c(C(F)(F)F)c([C@@H]2CCC[C@H](c3nnc4ccc(Br)cn34)C2)n1
InChIInChI=1S/C20H20BrF3N6O2/c21-12-4-5-14-28-29-17(30(14)7-12)11-3-1-2-10(6-11)16-15(20(22,23)24)18(27-19(25)26-16)32-13-8-31-9-13/h4-5,7,10-11,13H,1-3,6,8-9H2,(H2,25,26,27)/t10-,11+/m1/s1
InChIKeyHKWADTKBGUCZCS-MNOVXSKESA-N
MW513.32 g/mol
LogP4.10
Rot. Bonds4

About 4-[(1R,3S)-3-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-6-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine

4-[(1R,3S)-3-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-6-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 175890836) has the molecular formula C20H20BrF3N6O2 and a molecular weight of 513.32 g/mol. Its IUPAC name is 4-[(1R,3S)-3-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-6-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(1R,3S)-3-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-6-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID175890836
Molecular FormulaC20H20BrF3N6O2
Molecular Weight513.32 g/mol
Exact Mass512.08
IUPAC Name4-[(1R,3S)-3-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-6-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESNc1nc(OC2COC2)c(C(F)(F)F)c([C@@H]2CCC[C@H](c3nnc4ccc(Br)cn34)C2)n1
InChIInChI=1S/C20H20BrF3N6O2/c21-12-4-5-14-28-29-17(30(14)7-12)11-3-1-2-10(6-11)16-15(20(22,23)24)18(27-19(25)26-16)32-13-8-31-9-13/h4-5,7,10-11,13H,1-3,6,8-9H2,(H2,25,26,27)/t10-,11+/m1/s1
InChIKeyHKWADTKBGUCZCS-MNOVXSKESA-N
XLogP4.10
TPSA100.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.32
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[(1R,3S)-3-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-6-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3S)-3-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-6-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[(1R,3S)-3-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-6-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine (CID 175890836) is 4-[(1R,3S)-3-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-6-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[(1R,3S)-3-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-6-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[(1R,3S)-3-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-6-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine is Nc1nc(OC2COC2)c(C(F)(F)F)c([C@@H]2CCC[C@H](c3nnc4ccc(Br)cn34)C2)n1.
What is the InChIKey of 4-[(1R,3S)-3-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-6-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is HKWADTKBGUCZCS-MNOVXSKESA-N. The full InChI is InChI=1S/C20H20BrF3N6O2/c21-12-4-5-14-28-29-17(30(14)7-12)11-3-1-2-10(6-11)16-15(20(22,23)24)18(27-19(25)26-16)32-13-8-31-9-13/h4-5,7,10-11,13H,1-3,6,8-9H2,(H2,25,26,27)/t10-,11+/m1/s1.
What are the key properties of 4-[(1R,3S)-3-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-6-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine?
4-[(1R,3S)-3-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-6-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 513.32 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3S)-3-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-6-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 175890836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).