3-[[1-[2-[4-[[8-[3-(cyanomethyl)-3-[4-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methylamino]-2,2-dimethylpropanenitrile

C31H36F3N13O — CID 138706718

IUPAC3-[[1-[2-[4-[[8-[3-(cyanomethyl)-3-[4-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methylamino]-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)CNCC1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC(CC#N)(n6cc(C(F)(F)F)cn6)C5)cccn4n3)cn2)CC1
InChIInChI=1S/C31H36F3N13O/c1-29(2,18-36)19-37-12-22-5-10-43(11-6-22)26(48)17-45-16-24(14-38-45)40-28-41-27-25(4-3-9-46(27)42-28)44-20-30(21-44,7-8-35)47-15-23(13-39-47)31(32,33)34/h3-4,9,13-16,22,37H,5-7,10-12,17,19-21H2,1-2H3,(H,40,42)
InChIKeyRCYUNPRTSBQTMU-UHFFFAOYSA-N
MW663.71 g/mol
LogP3.39
Rot. Bonds11

About 3-[[1-[2-[4-[[8-[3-(cyanomethyl)-3-[4-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methylamino]-2,2-dimethylpropanenitrile

3-[[1-[2-[4-[[8-[3-(cyanomethyl)-3-[4-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methylamino]-2,2-dimethylpropanenitrile (PubChem CID 138706718) has the molecular formula C31H36F3N13O and a molecular weight of 663.71 g/mol. Its IUPAC name is 3-[[1-[2-[4-[[8-[3-(cyanomethyl)-3-[4-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methylamino]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[[1-[2-[4-[[8-[3-(cyanomethyl)-3-[4-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methylamino]-2,2-dimethylpropanenitrile
PubChem CID138706718
Molecular FormulaC31H36F3N13O
Molecular Weight663.71 g/mol
Exact Mass663.31
IUPAC Name3-[[1-[2-[4-[[8-[3-(cyanomethyl)-3-[4-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methylamino]-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)CNCC1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC(CC#N)(n6cc(C(F)(F)F)cn6)C5)cccn4n3)cn2)CC1
InChIInChI=1S/C31H36F3N13O/c1-29(2,18-36)19-37-12-22-5-10-43(11-6-22)26(48)17-45-16-24(14-38-45)40-28-41-27-25(4-3-9-46(27)42-28)44-20-30(21-44,7-8-35)47-15-23(13-39-47)31(32,33)34/h3-4,9,13-16,22,37H,5-7,10-12,17,19-21H2,1-2H3,(H,40,42)
InChIKeyRCYUNPRTSBQTMU-UHFFFAOYSA-N
XLogP3.39
TPSA161.02 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.71
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 3-[[1-[2-[4-[[8-[3-(cyanomethyl)-3-[4-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methylamino]-2,2-dimethylpropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-[4-[[8-[3-(cyanomethyl)-3-[4-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methylamino]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[[1-[2-[4-[[8-[3-(cyanomethyl)-3-[4-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methylamino]-2,2-dimethylpropanenitrile (CID 138706718) is 3-[[1-[2-[4-[[8-[3-(cyanomethyl)-3-[4-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methylamino]-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[[1-[2-[4-[[8-[3-(cyanomethyl)-3-[4-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methylamino]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[[1-[2-[4-[[8-[3-(cyanomethyl)-3-[4-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methylamino]-2,2-dimethylpropanenitrile is CC(C)(C#N)CNCC1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC(CC#N)(n6cc(C(F)(F)F)cn6)C5)cccn4n3)cn2)CC1.
What is the InChIKey of 3-[[1-[2-[4-[[8-[3-(cyanomethyl)-3-[4-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methylamino]-2,2-dimethylpropanenitrile?
The InChIKey is RCYUNPRTSBQTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N13O/c1-29(2,18-36)19-37-12-22-5-10-43(11-6-22)26(48)17-45-16-24(14-38-45)40-28-41-27-25(4-3-9-46(27)42-28)44-20-30(21-44,7-8-35)47-15-23(13-39-47)31(32,33)34/h3-4,9,13-16,22,37H,5-7,10-12,17,19-21H2,1-2H3,(H,40,42).
What are the key properties of 3-[[1-[2-[4-[[8-[3-(cyanomethyl)-3-[4-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methylamino]-2,2-dimethylpropanenitrile?
3-[[1-[2-[4-[[8-[3-(cyanomethyl)-3-[4-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methylamino]-2,2-dimethylpropanenitrile has a molecular weight of 663.71 g/mol, XLogP of 3.39, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-[4-[[8-[3-(cyanomethyl)-3-[4-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methylamino]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 138706718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).