2-[4-[[8-[8-[hydroxy-[3-(trifluoromethyl)azetidin-1-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-[4-(oxetan-3-yl)piperazin-1-yl]ethanone

C29H38F3N11O3 — CID 137444311

IUPAC2-[4-[[8-[8-[hydroxy-[3-(trifluoromethyl)azetidin-1-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-[4-(oxetan-3-yl)piperazin-1-yl]ethanone
SMILESO=C(Cn1cc(Nc2nc3c(N4CC5CCC(C4)N5C(O)N4CC(C(F)(F)F)C4)cccn3n2)cn1)N1CCN(C2COC2)CC1
InChIInChI=1S/C29H38F3N11O3/c30-29(31,32)19-11-40(12-19)28(45)43-21-3-4-22(43)15-39(14-21)24-2-1-5-42-26(24)35-27(36-42)34-20-10-33-41(13-20)16-25(44)38-8-6-37(7-9-38)23-17-46-18-23/h1-2,5,10,13,19,21-23,28,45H,3-4,6-9,11-12,14-18H2,(H,34,36)
InChIKeyAFAQIXKQTOVJLW-UHFFFAOYSA-N
MW645.69 g/mol
LogP0.64
Rot. Bonds8

About 2-[4-[[8-[8-[hydroxy-[3-(trifluoromethyl)azetidin-1-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-[4-(oxetan-3-yl)piperazin-1-yl]ethanone

2-[4-[[8-[8-[hydroxy-[3-(trifluoromethyl)azetidin-1-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-[4-(oxetan-3-yl)piperazin-1-yl]ethanone (PubChem CID 137444311) has the molecular formula C29H38F3N11O3 and a molecular weight of 645.69 g/mol. Its IUPAC name is 2-[4-[[8-[8-[hydroxy-[3-(trifluoromethyl)azetidin-1-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-[4-(oxetan-3-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[[8-[8-[hydroxy-[3-(trifluoromethyl)azetidin-1-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-[4-(oxetan-3-yl)piperazin-1-yl]ethanone
PubChem CID137444311
Molecular FormulaC29H38F3N11O3
Molecular Weight645.69 g/mol
Exact Mass645.31
IUPAC Name2-[4-[[8-[8-[hydroxy-[3-(trifluoromethyl)azetidin-1-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-[4-(oxetan-3-yl)piperazin-1-yl]ethanone
SMILESO=C(Cn1cc(Nc2nc3c(N4CC5CCC(C4)N5C(O)N4CC(C(F)(F)F)C4)cccn3n2)cn1)N1CCN(C2COC2)CC1
InChIInChI=1S/C29H38F3N11O3/c30-29(31,32)19-11-40(12-19)28(45)43-21-3-4-22(43)15-39(14-21)24-2-1-5-42-26(24)35-27(36-42)34-20-10-33-41(13-20)16-25(44)38-8-6-37(7-9-38)23-17-46-18-23/h1-2,5,10,13,19,21-23,28,45H,3-4,6-9,11-12,14-18H2,(H,34,36)
InChIKeyAFAQIXKQTOVJLW-UHFFFAOYSA-N
XLogP0.64
TPSA122.77 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.69
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 2-[4-[[8-[8-[hydroxy-[3-(trifluoromethyl)azetidin-1-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-[4-(oxetan-3-yl)piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[8-[8-[hydroxy-[3-(trifluoromethyl)azetidin-1-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-[4-(oxetan-3-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-[[8-[8-[hydroxy-[3-(trifluoromethyl)azetidin-1-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-[4-(oxetan-3-yl)piperazin-1-yl]ethanone (CID 137444311) is 2-[4-[[8-[8-[hydroxy-[3-(trifluoromethyl)azetidin-1-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-[4-(oxetan-3-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[[8-[8-[hydroxy-[3-(trifluoromethyl)azetidin-1-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-[4-(oxetan-3-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-[[8-[8-[hydroxy-[3-(trifluoromethyl)azetidin-1-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-[4-(oxetan-3-yl)piperazin-1-yl]ethanone is O=C(Cn1cc(Nc2nc3c(N4CC5CCC(C4)N5C(O)N4CC(C(F)(F)F)C4)cccn3n2)cn1)N1CCN(C2COC2)CC1.
What is the InChIKey of 2-[4-[[8-[8-[hydroxy-[3-(trifluoromethyl)azetidin-1-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-[4-(oxetan-3-yl)piperazin-1-yl]ethanone?
The InChIKey is AFAQIXKQTOVJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3N11O3/c30-29(31,32)19-11-40(12-19)28(45)43-21-3-4-22(43)15-39(14-21)24-2-1-5-42-26(24)35-27(36-42)34-20-10-33-41(13-20)16-25(44)38-8-6-37(7-9-38)23-17-46-18-23/h1-2,5,10,13,19,21-23,28,45H,3-4,6-9,11-12,14-18H2,(H,34,36).
What are the key properties of 2-[4-[[8-[8-[hydroxy-[3-(trifluoromethyl)azetidin-1-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-[4-(oxetan-3-yl)piperazin-1-yl]ethanone?
2-[4-[[8-[8-[hydroxy-[3-(trifluoromethyl)azetidin-1-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-[4-(oxetan-3-yl)piperazin-1-yl]ethanone has a molecular weight of 645.69 g/mol, XLogP of 0.64, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[8-[8-[hydroxy-[3-(trifluoromethyl)azetidin-1-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-[4-(oxetan-3-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 137444311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).