2-[2-[[(1S,5R)-3-(6-chloropyridazin-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

C23H27ClF3N7O2 — CID 138729427

IUPAC2-[2-[[(1S,5R)-3-(6-chloropyridazin-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
SMILESC[C@H](Oc1ccc(C(C)(C)O)c2nc(NC3[C@@H]4CC[C@H]3CN(c3cnnc(Cl)c3)C4)nn12)C(F)(F)F
InChIInChI=1S/C23H27ClF3N7O2/c1-12(23(25,26)27)36-18-7-6-16(22(2,3)35)20-30-21(32-34(18)20)29-19-13-4-5-14(19)11-33(10-13)15-8-17(24)31-28-9-15/h6-9,12-14,19,35H,4-5,10-11H2,1-3H3,(H,29,32)/t12-,13-,14+,19?/m0/s1
InChIKeyKSVLVTUYDARXFN-WFDJVJNXSA-N
MW525.96 g/mol
LogP4.06
Rot. Bonds6

About 2-[2-[[(1S,5R)-3-(6-chloropyridazin-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-[[(1S,5R)-3-(6-chloropyridazin-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 138729427) has the molecular formula C23H27ClF3N7O2 and a molecular weight of 525.96 g/mol. Its IUPAC name is 2-[2-[[(1S,5R)-3-(6-chloropyridazin-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-[[(1S,5R)-3-(6-chloropyridazin-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 CID138729427
Molecular FormulaC23H27ClF3N7O2
Molecular Weight525.96 g/mol
Exact Mass525.19
IUPAC Name2-[2-[[(1S,5R)-3-(6-chloropyridazin-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
SMILESC[C@H](Oc1ccc(C(C)(C)O)c2nc(NC3[C@@H]4CC[C@H]3CN(c3cnnc(Cl)c3)C4)nn12)C(F)(F)F
InChIInChI=1S/C23H27ClF3N7O2/c1-12(23(25,26)27)36-18-7-6-16(22(2,3)35)20-30-21(32-34(18)20)29-19-13-4-5-14(19)11-33(10-13)15-8-17(24)31-28-9-15/h6-9,12-14,19,35H,4-5,10-11H2,1-3H3,(H,29,32)/t12-,13-,14+,19?/m0/s1
InChIKeyKSVLVTUYDARXFN-WFDJVJNXSA-N
XLogP4.06
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.96
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[2-[[(1S,5R)-3-(6-chloropyridazin-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-[[(1S,5R)-3-(6-chloropyridazin-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-[[(1S,5R)-3-(6-chloropyridazin-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 138729427) is 2-[2-[[(1S,5R)-3-(6-chloropyridazin-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-[[(1S,5R)-3-(6-chloropyridazin-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-[[(1S,5R)-3-(6-chloropyridazin-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 C[C@H](Oc1ccc(C(C)(C)O)c2nc(NC3[C@@H]4CC[C@H]3CN(c3cnnc(Cl)c3)C4)nn12)C(F)(F)F.
What is the InChIKey of 2-[2-[[(1S,5R)-3-(6-chloropyridazin-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 KSVLVTUYDARXFN-WFDJVJNXSA-N. The full InChI is InChI=1S/C23H27ClF3N7O2/c1-12(23(25,26)27)36-18-7-6-16(22(2,3)35)20-30-21(32-34(18)20)29-19-13-4-5-14(19)11-33(10-13)15-8-17(24)31-28-9-15/h6-9,12-14,19,35H,4-5,10-11H2,1-3H3,(H,29,32)/t12-,13-,14+,19?/m0/s1.
What are the key properties of 2-[2-[[(1S,5R)-3-(6-chloropyridazin-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-[[(1S,5R)-3-(6-chloropyridazin-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 525.96 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1S,5R)-3-(6-chloropyridazin-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 138729427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).