1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(trifluoromethyl)cyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone

C27H33F3N10O2 — CID 129270144

IUPAC1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(trifluoromethyl)cyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)C5CC5C(F)(F)F)cccn4n3)cn2)CC1
InChIInChI=1S/C27H33F3N10O2/c1-35-7-9-36(10-8-35)23(41)16-38-13-17(12-31-38)32-26-33-24-22(3-2-6-39(24)34-26)37-14-18-4-5-19(15-37)40(18)25(42)20-11-21(20)27(28,29)30/h2-3,6,12-13,18-21H,4-5,7-11,14-16H2,1H3,(H,32,34)
InChIKeyIERDOPTXNDBWGZ-UHFFFAOYSA-N
MW586.62 g/mol
LogP1.82
Rot. Bonds6

About 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(trifluoromethyl)cyclopropanecarbonyl]-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-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(trifluoromethyl)cyclopropanecarbonyl]-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 129270144) has the molecular formula C27H33F3N10O2 and a molecular weight of 586.62 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(trifluoromethyl)cyclopropanecarbonyl]-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-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(trifluoromethyl)cyclopropanecarbonyl]-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 CID129270144
Molecular FormulaC27H33F3N10O2
Molecular Weight586.62 g/mol
Exact Mass586.27
IUPAC Name1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(trifluoromethyl)cyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)C5CC5C(F)(F)F)cccn4n3)cn2)CC1
InChIInChI=1S/C27H33F3N10O2/c1-35-7-9-36(10-8-35)23(41)16-38-13-17(12-31-38)32-26-33-24-22(3-2-6-39(24)34-26)37-14-18-4-5-19(15-37)40(18)25(42)20-11-21(20)27(28,29)30/h2-3,6,12-13,18-21H,4-5,7-11,14-16H2,1H3,(H,32,34)
InChIKeyIERDOPTXNDBWGZ-UHFFFAOYSA-N
XLogP1.82
TPSA107.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.62
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(trifluoromethyl)cyclopropanecarbonyl]-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-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(trifluoromethyl)cyclopropanecarbonyl]-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-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(trifluoromethyl)cyclopropanecarbonyl]-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 129270144) is 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(trifluoromethyl)cyclopropanecarbonyl]-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-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(trifluoromethyl)cyclopropanecarbonyl]-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-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(trifluoromethyl)cyclopropanecarbonyl]-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 CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)C5CC5C(F)(F)F)cccn4n3)cn2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(trifluoromethyl)cyclopropanecarbonyl]-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 IERDOPTXNDBWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N10O2/c1-35-7-9-36(10-8-35)23(41)16-38-13-17(12-31-38)32-26-33-24-22(3-2-6-39(24)34-26)37-14-18-4-5-19(15-37)40(18)25(42)20-11-21(20)27(28,29)30/h2-3,6,12-13,18-21H,4-5,7-11,14-16H2,1H3,(H,32,34).
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(trifluoromethyl)cyclopropanecarbonyl]-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-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(trifluoromethyl)cyclopropanecarbonyl]-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 586.62 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(trifluoromethyl)cyclopropanecarbonyl]-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 129270144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).