1-(4-morpholin-4-ylpiperidin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone

C31H40F3N11O3 — CID 129269855

IUPAC1-(4-morpholin-4-ylpiperidin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
SMILESO=C(Cn1cc(Nc2nc3c(N4CC5CCC(C4)N5C(=O)N4CC(C(F)(F)F)C4)cccn3n2)cn1)N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C31H40F3N11O3/c32-31(33,34)21-15-42(16-21)30(47)45-24-3-4-25(45)19-41(18-24)26-2-1-7-44-28(26)37-29(38-44)36-22-14-35-43(17-22)20-27(46)40-8-5-23(6-9-40)39-10-12-48-13-11-39/h1-2,7,14,17,21,23-25H,3-6,8-13,15-16,18-20H2,(H,36,38)
InChIKeyRMRJJKNZGYBJPT-UHFFFAOYSA-N
MW671.73 g/mol
LogP2.26
Rot. Bonds6

About 1-(4-morpholin-4-ylpiperidin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone

1-(4-morpholin-4-ylpiperidin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone (PubChem CID 129269855) has the molecular formula C31H40F3N11O3 and a molecular weight of 671.73 g/mol. Its IUPAC name is 1-(4-morpholin-4-ylpiperidin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-morpholin-4-ylpiperidin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
PubChem CID129269855
Molecular FormulaC31H40F3N11O3
Molecular Weight671.73 g/mol
Exact Mass671.33
IUPAC Name1-(4-morpholin-4-ylpiperidin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
SMILESO=C(Cn1cc(Nc2nc3c(N4CC5CCC(C4)N5C(=O)N4CC(C(F)(F)F)C4)cccn3n2)cn1)N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C31H40F3N11O3/c32-31(33,34)21-15-42(16-21)30(47)45-24-3-4-25(45)19-41(18-24)26-2-1-7-44-28(26)37-29(38-44)36-22-14-35-43(17-22)20-27(46)40-8-5-23(6-9-40)39-10-12-48-13-11-39/h1-2,7,14,17,21,23-25H,3-6,8-13,15-16,18-20H2,(H,36,38)
InChIKeyRMRJJKNZGYBJPT-UHFFFAOYSA-N
XLogP2.26
TPSA119.61 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.73
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-(4-morpholin-4-ylpiperidin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-morpholin-4-ylpiperidin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone?
The IUPAC name of 1-(4-morpholin-4-ylpiperidin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone (CID 129269855) is 1-(4-morpholin-4-ylpiperidin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-(4-morpholin-4-ylpiperidin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone?
The canonical SMILES for 1-(4-morpholin-4-ylpiperidin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone is O=C(Cn1cc(Nc2nc3c(N4CC5CCC(C4)N5C(=O)N4CC(C(F)(F)F)C4)cccn3n2)cn1)N1CCC(N2CCOCC2)CC1.
What is the InChIKey of 1-(4-morpholin-4-ylpiperidin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone?
The InChIKey is RMRJJKNZGYBJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F3N11O3/c32-31(33,34)21-15-42(16-21)30(47)45-24-3-4-25(45)19-41(18-24)26-2-1-7-44-28(26)37-29(38-44)36-22-14-35-43(17-22)20-27(46)40-8-5-23(6-9-40)39-10-12-48-13-11-39/h1-2,7,14,17,21,23-25H,3-6,8-13,15-16,18-20H2,(H,36,38).
What are the key properties of 1-(4-morpholin-4-ylpiperidin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone?
1-(4-morpholin-4-ylpiperidin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone has a molecular weight of 671.73 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-morpholin-4-ylpiperidin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone is sourced from PubChem (CID 129269855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).