1-[4-(thietan-3-yl)piperazin-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

C29H36F3N11O2S — CID 129269554

IUPAC1-[4-(thietan-3-yl)piperazin-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)N1CCN(C2CSC2)CC1
InChIInChI=1S/C29H36F3N11O2S/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/h1-2,5,10,13,19,21-23H,3-4,6-9,11-12,14-18H2,(H,34,36)
InChIKeyVVFQJGGXIQAOHT-UHFFFAOYSA-N
MW659.74 g/mol
LogP2.20
Rot. Bonds6

About 1-[4-(thietan-3-yl)piperazin-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-(thietan-3-yl)piperazin-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 129269554) has the molecular formula C29H36F3N11O2S and a molecular weight of 659.74 g/mol. Its IUPAC name is 1-[4-(thietan-3-yl)piperazin-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-(thietan-3-yl)piperazin-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 CID129269554
Molecular FormulaC29H36F3N11O2S
Molecular Weight659.74 g/mol
Exact Mass659.27
IUPAC Name1-[4-(thietan-3-yl)piperazin-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)N1CCN(C2CSC2)CC1
InChIInChI=1S/C29H36F3N11O2S/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/h1-2,5,10,13,19,21-23H,3-4,6-9,11-12,14-18H2,(H,34,36)
InChIKeyVVFQJGGXIQAOHT-UHFFFAOYSA-N
XLogP2.20
TPSA110.38 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.74
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[4-(thietan-3-yl)piperazin-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-(thietan-3-yl)piperazin-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-(thietan-3-yl)piperazin-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 129269554) is 1-[4-(thietan-3-yl)piperazin-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-(thietan-3-yl)piperazin-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-(thietan-3-yl)piperazin-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)N1CCN(C2CSC2)CC1.
What is the InChIKey of 1-[4-(thietan-3-yl)piperazin-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 VVFQJGGXIQAOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N11O2S/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/h1-2,5,10,13,19,21-23H,3-4,6-9,11-12,14-18H2,(H,34,36).
What are the key properties of 1-[4-(thietan-3-yl)piperazin-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-(thietan-3-yl)piperazin-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 659.74 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(thietan-3-yl)piperazin-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 129269554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).