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

C25H33F3N10O3S — CID 129269541

IUPAC1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(3,3,3-trifluoropropylsulfonyl)-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)CCC(F)(F)F)cccn4n3)cn2)CC1
InChIInChI=1S/C25H33F3N10O3S/c1-33-8-10-34(11-9-33)22(39)17-36-14-18(13-29-36)30-24-31-23-21(3-2-7-37(23)32-24)35-15-19-4-5-20(16-35)38(19)42(40,41)12-6-25(26,27)28/h2-3,7,13-14,19-20H,4-6,8-12,15-17H2,1H3,(H,30,32)
InChIKeyCVYFSVLFGPXOPE-UHFFFAOYSA-N
MW610.67 g/mol
LogP1.38
Rot. Bonds8

About 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(3,3,3-trifluoropropylsulfonyl)-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-(3,3,3-trifluoropropylsulfonyl)-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 129269541) has the molecular formula C25H33F3N10O3S and a molecular weight of 610.67 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(3,3,3-trifluoropropylsulfonyl)-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-(3,3,3-trifluoropropylsulfonyl)-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 CID129269541
Molecular FormulaC25H33F3N10O3S
Molecular Weight610.67 g/mol
Exact Mass610.24
IUPAC Name1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(3,3,3-trifluoropropylsulfonyl)-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)CCC(F)(F)F)cccn4n3)cn2)CC1
InChIInChI=1S/C25H33F3N10O3S/c1-33-8-10-34(11-9-33)22(39)17-36-14-18(13-29-36)30-24-31-23-21(3-2-7-37(23)32-24)35-15-19-4-5-20(16-35)38(19)42(40,41)12-6-25(26,27)28/h2-3,7,13-14,19-20H,4-6,8-12,15-17H2,1H3,(H,30,32)
InChIKeyCVYFSVLFGPXOPE-UHFFFAOYSA-N
XLogP1.38
TPSA124.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.67
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(3,3,3-trifluoropropylsulfonyl)-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-(3,3,3-trifluoropropylsulfonyl)-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 129269541) is 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(3,3,3-trifluoropropylsulfonyl)-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-(3,3,3-trifluoropropylsulfonyl)-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-(3,3,3-trifluoropropylsulfonyl)-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)CCC(F)(F)F)cccn4n3)cn2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(3,3,3-trifluoropropylsulfonyl)-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 CVYFSVLFGPXOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N10O3S/c1-33-8-10-34(11-9-33)22(39)17-36-14-18(13-29-36)30-24-31-23-21(3-2-7-37(23)32-24)35-15-19-4-5-20(16-35)38(19)42(40,41)12-6-25(26,27)28/h2-3,7,13-14,19-20H,4-6,8-12,15-17H2,1H3,(H,30,32).
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(3,3,3-trifluoropropylsulfonyl)-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-(3,3,3-trifluoropropylsulfonyl)-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 610.67 g/mol, XLogP of 1.38, 8 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-(3,3,3-trifluoropropylsulfonyl)-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 129269541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).