2-[2-[[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]amino]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol

C24H30F3N7O2 — CID 156579222

IUPAC2-[2-[[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]amino]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol
SMILESCc1cc(N2CC3CCC(C2)C3Nc2nc3c(C(C)(C)O)ccc(O[C@@H](C)C(F)(F)F)n3n2)ncn1
InChIInChI=1S/C24H30F3N7O2/c1-13-9-18(29-12-28-13)33-10-15-5-6-16(11-33)20(15)30-22-31-21-17(23(3,4)35)7-8-19(34(21)32-22)36-14(2)24(25,26)27/h7-9,12,14-16,20,35H,5-6,10-11H2,1-4H3,(H,30,32)/t14-,15?,16?,20?/m0/s1
InChIKeyGBEHELFKXLJTRP-VPDSAYSTSA-N
MW505.55 g/mol
LogP3.71
Rot. Bonds6

About 2-[2-[[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]amino]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol

2-[2-[[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]amino]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol (PubChem CID 156579222) has the molecular formula C24H30F3N7O2 and a molecular weight of 505.55 g/mol. Its IUPAC name is 2-[2-[[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]amino]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]amino]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol
PubChem CID156579222
Molecular FormulaC24H30F3N7O2
Molecular Weight505.55 g/mol
Exact Mass505.24
IUPAC Name2-[2-[[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]amino]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol
SMILESCc1cc(N2CC3CCC(C2)C3Nc2nc3c(C(C)(C)O)ccc(O[C@@H](C)C(F)(F)F)n3n2)ncn1
InChIInChI=1S/C24H30F3N7O2/c1-13-9-18(29-12-28-13)33-10-15-5-6-16(11-33)20(15)30-22-31-21-17(23(3,4)35)7-8-19(34(21)32-22)36-14(2)24(25,26)27/h7-9,12,14-16,20,35H,5-6,10-11H2,1-4H3,(H,30,32)/t14-,15?,16?,20?/m0/s1
InChIKeyGBEHELFKXLJTRP-VPDSAYSTSA-N
XLogP3.71
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[2-[[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]amino]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]amino]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol?
The IUPAC name of 2-[2-[[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]amino]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol (CID 156579222) is 2-[2-[[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]amino]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol.
What is the SMILES notation for 2-[2-[[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]amino]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol?
The canonical SMILES for 2-[2-[[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]amino]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol is Cc1cc(N2CC3CCC(C2)C3Nc2nc3c(C(C)(C)O)ccc(O[C@@H](C)C(F)(F)F)n3n2)ncn1.
What is the InChIKey of 2-[2-[[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]amino]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol?
The InChIKey is GBEHELFKXLJTRP-VPDSAYSTSA-N. The full InChI is InChI=1S/C24H30F3N7O2/c1-13-9-18(29-12-28-13)33-10-15-5-6-16(11-33)20(15)30-22-31-21-17(23(3,4)35)7-8-19(34(21)32-22)36-14(2)24(25,26)27/h7-9,12,14-16,20,35H,5-6,10-11H2,1-4H3,(H,30,32)/t14-,15?,16?,20?/m0/s1.
What are the key properties of 2-[2-[[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]amino]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol?
2-[2-[[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]amino]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol has a molecular weight of 505.55 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]amino]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol is sourced from PubChem (CID 156579222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).