2-[4-[[8-(8-cyclohexylsulfonyl-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

C28H40N10O3S — CID 129269881

IUPAC2-[4-[[8-(8-cyclohexylsulfonyl-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)C5CCCCC5)cccn4n3)cn2)CC1
InChIInChI=1S/C28H40N10O3S/c1-33-12-14-34(15-13-33)26(39)20-36-17-21(16-29-36)30-28-31-27-25(8-5-11-37(27)32-28)35-18-22-9-10-23(19-35)38(22)42(40,41)24-6-3-2-4-7-24/h5,8,11,16-17,22-24H,2-4,6-7,9-10,12-15,18-20H2,1H3,(H,30,32)
InChIKeyAVSLREFZXRYLCN-UHFFFAOYSA-N
MW596.76 g/mol
LogP1.76
Rot. Bonds7

About 2-[4-[[8-(8-cyclohexylsulfonyl-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-cyclohexylsulfonyl-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 129269881) has the molecular formula C28H40N10O3S and a molecular weight of 596.76 g/mol. Its IUPAC name is 2-[4-[[8-(8-cyclohexylsulfonyl-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-cyclohexylsulfonyl-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 CID129269881
Molecular FormulaC28H40N10O3S
Molecular Weight596.76 g/mol
Exact Mass596.30
IUPAC Name2-[4-[[8-(8-cyclohexylsulfonyl-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)C5CCCCC5)cccn4n3)cn2)CC1
InChIInChI=1S/C28H40N10O3S/c1-33-12-14-34(15-13-33)26(39)20-36-17-21(16-29-36)30-28-31-27-25(8-5-11-37(27)32-28)35-18-22-9-10-23(19-35)38(22)42(40,41)24-6-3-2-4-7-24/h5,8,11,16-17,22-24H,2-4,6-7,9-10,12-15,18-20H2,1H3,(H,30,32)
InChIKeyAVSLREFZXRYLCN-UHFFFAOYSA-N
XLogP1.76
TPSA124.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.76
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[4-[[8-(8-cyclohexylsulfonyl-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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Related Compounds

US10189836, Example 2
CID 129246860
US10189836, Example 62
CID 129246862
US10189836, Example 13
CID 129247169
US10189836, Example 103
CID 129269442
US10189836, Example 105
CID 129269443
US10189836, Example 159
CID 129269445
US10189836, Example 158
CID 129269446
US10189836, Example 167
CID 129269449
US10189836, Example 197
CID 129269465
US10189836, Example 10
CID 129269528
US10189836, Example 59
CID 129269536
US10189836, Example 60
CID 129269541

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[8-(8-cyclohexylsulfonyl-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-cyclohexylsulfonyl-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 129269881) is 2-[4-[[8-(8-cyclohexylsulfonyl-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-cyclohexylsulfonyl-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-cyclohexylsulfonyl-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)C5CCCCC5)cccn4n3)cn2)CC1.
What is the InChIKey of 2-[4-[[8-(8-cyclohexylsulfonyl-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 AVSLREFZXRYLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N10O3S/c1-33-12-14-34(15-13-33)26(39)20-36-17-21(16-29-36)30-28-31-27-25(8-5-11-37(27)32-28)35-18-22-9-10-23(19-35)38(22)42(40,41)24-6-3-2-4-7-24/h5,8,11,16-17,22-24H,2-4,6-7,9-10,12-15,18-20H2,1H3,(H,30,32).
What are the key properties of 2-[4-[[8-(8-cyclohexylsulfonyl-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-cyclohexylsulfonyl-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 596.76 g/mol, XLogP of 1.76, 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-cyclohexylsulfonyl-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 129269881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).