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

C26H35F3N10O3S — CID 129269876

IUPAC1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(4,4,4-trifluorobutylsulfonyl)-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)N6S(=O)(=O)CCCC(F)(F)F)cccn4n3)cn2)CC1
InChIInChI=1S/C26H35F3N10O3S/c1-34-9-11-35(12-10-34)23(40)18-37-15-19(14-30-37)31-25-32-24-22(4-2-8-38(24)33-25)36-16-20-5-6-21(17-36)39(20)43(41,42)13-3-7-26(27,28)29/h2,4,8,14-15,20-21H,3,5-7,9-13,16-18H2,1H3,(H,31,33)
InChIKeyKFCFZWOSCBXPDB-UHFFFAOYSA-N
MW624.69 g/mol
LogP1.77
Rot. Bonds9

About 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(4,4,4-trifluorobutylsulfonyl)-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-(4,4,4-trifluorobutylsulfonyl)-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 129269876) has the molecular formula C26H35F3N10O3S and a molecular weight of 624.69 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(4,4,4-trifluorobutylsulfonyl)-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-(4,4,4-trifluorobutylsulfonyl)-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 CID129269876
Molecular FormulaC26H35F3N10O3S
Molecular Weight624.69 g/mol
Exact Mass624.26
IUPAC Name1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(4,4,4-trifluorobutylsulfonyl)-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)N6S(=O)(=O)CCCC(F)(F)F)cccn4n3)cn2)CC1
InChIInChI=1S/C26H35F3N10O3S/c1-34-9-11-35(12-10-34)23(40)18-37-15-19(14-30-37)31-25-32-24-22(4-2-8-38(24)33-25)36-16-20-5-6-21(17-36)39(20)43(41,42)13-3-7-26(27,28)29/h2,4,8,14-15,20-21H,3,5-7,9-13,16-18H2,1H3,(H,31,33)
InChIKeyKFCFZWOSCBXPDB-UHFFFAOYSA-N
XLogP1.77
TPSA124.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.69
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(4,4,4-trifluorobutylsulfonyl)-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-(4,4,4-trifluorobutylsulfonyl)-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-(4,4,4-trifluorobutylsulfonyl)-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 129269876) is 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(4,4,4-trifluorobutylsulfonyl)-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-(4,4,4-trifluorobutylsulfonyl)-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-(4,4,4-trifluorobutylsulfonyl)-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)N6S(=O)(=O)CCCC(F)(F)F)cccn4n3)cn2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(4,4,4-trifluorobutylsulfonyl)-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 KFCFZWOSCBXPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3N10O3S/c1-34-9-11-35(12-10-34)23(40)18-37-15-19(14-30-37)31-25-32-24-22(4-2-8-38(24)33-25)36-16-20-5-6-21(17-36)39(20)43(41,42)13-3-7-26(27,28)29/h2,4,8,14-15,20-21H,3,5-7,9-13,16-18H2,1H3,(H,31,33).
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(4,4,4-trifluorobutylsulfonyl)-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-(4,4,4-trifluorobutylsulfonyl)-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 624.69 g/mol, XLogP of 1.77, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(4,4,4-trifluorobutylsulfonyl)-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 129269876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).