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

C28H33ClN10O3S — CID 129270036

IUPAC2-[4-[[8-[8-(2-chlorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)c5ccccc5Cl)cccn4n3)cn2)CC1
InChIInChI=1S/C28H33ClN10O3S/c1-34-11-13-35(14-12-34)26(40)19-37-16-20(15-30-37)31-28-32-27-24(6-4-10-38(27)33-28)36-17-21-8-9-22(18-36)39(21)43(41,42)25-7-3-2-5-23(25)29/h2-7,10,15-16,21-22H,8-9,11-14,17-19H2,1H3,(H,31,33)
InChIKeyRBDJWRNNBURXLX-UHFFFAOYSA-N
MW625.16 g/mol
LogP2.14
Rot. Bonds7

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

2-[4-[[8-[8-(2-chlorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 129270036) has the molecular formula C28H33ClN10O3S and a molecular weight of 625.16 g/mol. Its IUPAC name is 2-[4-[[8-[8-(2-chlorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[[8-[8-(2-chlorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID129270036
Molecular FormulaC28H33ClN10O3S
Molecular Weight625.16 g/mol
Exact Mass624.21
IUPAC Name2-[4-[[8-[8-(2-chlorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)c5ccccc5Cl)cccn4n3)cn2)CC1
InChIInChI=1S/C28H33ClN10O3S/c1-34-11-13-35(14-12-34)26(40)19-37-16-20(15-30-37)31-28-32-27-24(6-4-10-38(27)33-28)36-17-21-8-9-22(18-36)39(21)43(41,42)25-7-3-2-5-23(25)29/h2-7,10,15-16,21-22H,8-9,11-14,17-19H2,1H3,(H,31,33)
InChIKeyRBDJWRNNBURXLX-UHFFFAOYSA-N
XLogP2.14
TPSA124.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.16
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[8-[8-(2-chlorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-[[8-[8-(2-chlorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 129270036) is 2-[4-[[8-[8-(2-chlorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[[8-[8-(2-chlorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-[[8-[8-(2-chlorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)c5ccccc5Cl)cccn4n3)cn2)CC1.
What is the InChIKey of 2-[4-[[8-[8-(2-chlorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is RBDJWRNNBURXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN10O3S/c1-34-11-13-35(14-12-34)26(40)19-37-16-20(15-30-37)31-28-32-27-24(6-4-10-38(27)33-28)36-17-21-8-9-22(18-36)39(21)43(41,42)25-7-3-2-5-23(25)29/h2-7,10,15-16,21-22H,8-9,11-14,17-19H2,1H3,(H,31,33).
What are the key properties of 2-[4-[[8-[8-(2-chlorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[4-[[8-[8-(2-chlorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 625.16 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[8-[8-(2-chlorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 129270036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).