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

C29H33F3N10O3S — CID 129270205

IUPAC1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(trifluoromethyl)phenyl]sulfonyl-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)c5ccccc5C(F)(F)F)cccn4n3)cn2)CC1
InChIInChI=1S/C29H33F3N10O3S/c1-37-11-13-38(14-12-37)26(43)19-40-16-20(15-33-40)34-28-35-27-24(6-4-10-41(27)36-28)39-17-21-8-9-22(18-39)42(21)46(44,45)25-7-3-2-5-23(25)29(30,31)32/h2-7,10,15-16,21-22H,8-9,11-14,17-19H2,1H3,(H,34,36)
InChIKeyYNSHYYIKXJPCDE-UHFFFAOYSA-N
MW658.71 g/mol
LogP2.50
Rot. Bonds7

About 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(trifluoromethyl)phenyl]sulfonyl-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)phenyl]sulfonyl-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 129270205) has the molecular formula C29H33F3N10O3S and a molecular weight of 658.71 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(trifluoromethyl)phenyl]sulfonyl-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)phenyl]sulfonyl-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 CID129270205
Molecular FormulaC29H33F3N10O3S
Molecular Weight658.71 g/mol
Exact Mass658.24
IUPAC Name1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(trifluoromethyl)phenyl]sulfonyl-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)c5ccccc5C(F)(F)F)cccn4n3)cn2)CC1
InChIInChI=1S/C29H33F3N10O3S/c1-37-11-13-38(14-12-37)26(43)19-40-16-20(15-33-40)34-28-35-27-24(6-4-10-41(27)36-28)39-17-21-8-9-22(18-39)42(21)46(44,45)25-7-3-2-5-23(25)29(30,31)32/h2-7,10,15-16,21-22H,8-9,11-14,17-19H2,1H3,(H,34,36)
InChIKeyYNSHYYIKXJPCDE-UHFFFAOYSA-N
XLogP2.50
TPSA124.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.71
LogP ≤ 52.50
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-[2-(trifluoromethyl)phenyl]sulfonyl-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)phenyl]sulfonyl-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 129270205) is 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(trifluoromethyl)phenyl]sulfonyl-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)phenyl]sulfonyl-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)phenyl]sulfonyl-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)c5ccccc5C(F)(F)F)cccn4n3)cn2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(trifluoromethyl)phenyl]sulfonyl-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 YNSHYYIKXJPCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N10O3S/c1-37-11-13-38(14-12-37)26(43)19-40-16-20(15-33-40)34-28-35-27-24(6-4-10-41(27)36-28)39-17-21-8-9-22(18-39)42(21)46(44,45)25-7-3-2-5-23(25)29(30,31)32/h2-7,10,15-16,21-22H,8-9,11-14,17-19H2,1H3,(H,34,36).
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[2-(trifluoromethyl)phenyl]sulfonyl-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)phenyl]sulfonyl-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 658.71 g/mol, XLogP of 2.50, 7 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-[2-(trifluoromethyl)phenyl]sulfonyl-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 129270205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).