1-[4-[methyl(oxetan-3-yl)amino]piperidin-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 129246862

IUPAC1-[4-[methyl(oxetan-3-yl)amino]piperidin-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
SMILESCN(C1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)N5CC(C(F)(F)F)C5)cccn4n3)cn2)CC1)C1COC1
InChIInChI=1S/C31H40F3N11O3/c1-39(25-18-48-19-25)22-6-9-40(10-7-22)27(46)17-43-14-21(11-35-43)36-29-37-28-26(3-2-8-44(28)38-29)41-15-23-4-5-24(16-41)45(23)30(47)42-12-20(13-42)31(32,33)34/h2-3,8,11,14,20,22-25H,4-7,9-10,12-13,15-19H2,1H3,(H,36,38)
InChIKeyQCNDTYOUSCWVBC-UHFFFAOYSA-N
MW671.73 g/mol
LogP2.26
Rot. Bonds7

About 1-[4-[methyl(oxetan-3-yl)amino]piperidin-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-[methyl(oxetan-3-yl)amino]piperidin-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 129246862) has the molecular formula C31H40F3N11O3 and a molecular weight of 671.73 g/mol. Its IUPAC name is 1-[4-[methyl(oxetan-3-yl)amino]piperidin-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-[methyl(oxetan-3-yl)amino]piperidin-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 CID129246862
Molecular FormulaC31H40F3N11O3
Molecular Weight671.73 g/mol
Exact Mass671.33
IUPAC Name1-[4-[methyl(oxetan-3-yl)amino]piperidin-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
SMILESCN(C1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)N5CC(C(F)(F)F)C5)cccn4n3)cn2)CC1)C1COC1
InChIInChI=1S/C31H40F3N11O3/c1-39(25-18-48-19-25)22-6-9-40(10-7-22)27(46)17-43-14-21(11-35-43)36-29-37-28-26(3-2-8-44(28)38-29)41-15-23-4-5-24(16-41)45(23)30(47)42-12-20(13-42)31(32,33)34/h2-3,8,11,14,20,22-25H,4-7,9-10,12-13,15-19H2,1H3,(H,36,38)
InChIKeyQCNDTYOUSCWVBC-UHFFFAOYSA-N
XLogP2.26
TPSA119.61 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
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-[methyl(oxetan-3-yl)amino]piperidin-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-[methyl(oxetan-3-yl)amino]piperidin-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-[methyl(oxetan-3-yl)amino]piperidin-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 129246862) is 1-[4-[methyl(oxetan-3-yl)amino]piperidin-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-[methyl(oxetan-3-yl)amino]piperidin-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-[methyl(oxetan-3-yl)amino]piperidin-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 CN(C1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)N5CC(C(F)(F)F)C5)cccn4n3)cn2)CC1)C1COC1.
What is the InChIKey of 1-[4-[methyl(oxetan-3-yl)amino]piperidin-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 QCNDTYOUSCWVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F3N11O3/c1-39(25-18-48-19-25)22-6-9-40(10-7-22)27(46)17-43-14-21(11-35-43)36-29-37-28-26(3-2-8-44(28)38-29)41-15-23-4-5-24(16-41)45(23)30(47)42-12-20(13-42)31(32,33)34/h2-3,8,11,14,20,22-25H,4-7,9-10,12-13,15-19H2,1H3,(H,36,38).
What are the key properties of 1-[4-[methyl(oxetan-3-yl)amino]piperidin-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-[methyl(oxetan-3-yl)amino]piperidin-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, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[methyl(oxetan-3-yl)amino]piperidin-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 129246862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).