2-[4-[[8-[8-(4-chloro-2-fluorophenyl)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

C28H32ClFN10O3S — CID 129269808

IUPAC2-[4-[[8-[8-(4-chloro-2-fluorophenyl)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)c5ccc(Cl)cc5F)cccn4n3)cn2)CC1
InChIInChI=1S/C28H32ClFN10O3S/c1-35-9-11-36(12-10-35)26(41)18-38-15-20(14-31-38)32-28-33-27-24(3-2-8-39(27)34-28)37-16-21-5-6-22(17-37)40(21)44(42,43)25-7-4-19(29)13-23(25)30/h2-4,7-8,13-15,21-22H,5-6,9-12,16-18H2,1H3,(H,32,34)
InChIKeyYWNDVUAQEOTMSH-UHFFFAOYSA-N
MW643.15 g/mol
LogP2.28
Rot. Bonds7

About 2-[4-[[8-[8-(4-chloro-2-fluorophenyl)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-(4-chloro-2-fluorophenyl)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 129269808) has the molecular formula C28H32ClFN10O3S and a molecular weight of 643.15 g/mol. Its IUPAC name is 2-[4-[[8-[8-(4-chloro-2-fluorophenyl)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-(4-chloro-2-fluorophenyl)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 CID129269808
Molecular FormulaC28H32ClFN10O3S
Molecular Weight643.15 g/mol
Exact Mass642.21
IUPAC Name2-[4-[[8-[8-(4-chloro-2-fluorophenyl)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)c5ccc(Cl)cc5F)cccn4n3)cn2)CC1
InChIInChI=1S/C28H32ClFN10O3S/c1-35-9-11-36(12-10-35)26(41)18-38-15-20(14-31-38)32-28-33-27-24(3-2-8-39(27)34-28)37-16-21-5-6-22(17-37)40(21)44(42,43)25-7-4-19(29)13-23(25)30/h2-4,7-8,13-15,21-22H,5-6,9-12,16-18H2,1H3,(H,32,34)
InChIKeyYWNDVUAQEOTMSH-UHFFFAOYSA-N
XLogP2.28
TPSA124.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.15
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[4-[[8-[8-(4-chloro-2-fluorophenyl)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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[8-[8-(4-chloro-2-fluorophenyl)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-(4-chloro-2-fluorophenyl)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 129269808) is 2-[4-[[8-[8-(4-chloro-2-fluorophenyl)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-(4-chloro-2-fluorophenyl)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-(4-chloro-2-fluorophenyl)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)c5ccc(Cl)cc5F)cccn4n3)cn2)CC1.
What is the InChIKey of 2-[4-[[8-[8-(4-chloro-2-fluorophenyl)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 YWNDVUAQEOTMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN10O3S/c1-35-9-11-36(12-10-35)26(41)18-38-15-20(14-31-38)32-28-33-27-24(3-2-8-39(27)34-28)37-16-21-5-6-22(17-37)40(21)44(42,43)25-7-4-19(29)13-23(25)30/h2-4,7-8,13-15,21-22H,5-6,9-12,16-18H2,1H3,(H,32,34).
What are the key properties of 2-[4-[[8-[8-(4-chloro-2-fluorophenyl)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-(4-chloro-2-fluorophenyl)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 643.15 g/mol, XLogP of 2.28, 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-(4-chloro-2-fluorophenyl)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 129269808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).