2-[4-[[8-[8-[(E)-2-methylidene-3-(trifluoromethyl)pent-3-enyl]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

C29H37F3N10O3S — CID 129270114

IUPAC2-[4-[[8-[8-[(E)-2-methylidene-3-(trifluoromethyl)pent-3-enyl]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
SMILESC=C(CS(=O)(=O)N1C2CCC1CN(c1cccn3nc(Nc4cnn(CC(=O)N5CCN(C)CC5)c4)nc13)C2)/C(=C\C)C(F)(F)F
InChIInChI=1S/C29H37F3N10O3S/c1-4-24(29(30,31)32)20(2)19-46(44,45)42-22-7-8-23(42)17-39(16-22)25-6-5-9-41-27(25)35-28(36-41)34-21-14-33-40(15-21)18-26(43)38-12-10-37(3)11-13-38/h4-6,9,14-15,22-23H,2,7-8,10-13,16-19H2,1,3H3,(H,34,36)/b24-4+
InChIKeyZFQQWWBXFIHANL-FZZGJVLGSA-N
MW662.74 g/mol
LogP2.49
Rot. Bonds9

About 2-[4-[[8-[8-[(E)-2-methylidene-3-(trifluoromethyl)pent-3-enyl]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-[(E)-2-methylidene-3-(trifluoromethyl)pent-3-enyl]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 129270114) has the molecular formula C29H37F3N10O3S and a molecular weight of 662.74 g/mol. Its IUPAC name is 2-[4-[[8-[8-[(E)-2-methylidene-3-(trifluoromethyl)pent-3-enyl]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-[(E)-2-methylidene-3-(trifluoromethyl)pent-3-enyl]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 CID129270114
Molecular FormulaC29H37F3N10O3S
Molecular Weight662.74 g/mol
Exact Mass662.27
IUPAC Name2-[4-[[8-[8-[(E)-2-methylidene-3-(trifluoromethyl)pent-3-enyl]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
SMILESC=C(CS(=O)(=O)N1C2CCC1CN(c1cccn3nc(Nc4cnn(CC(=O)N5CCN(C)CC5)c4)nc13)C2)/C(=C\C)C(F)(F)F
InChIInChI=1S/C29H37F3N10O3S/c1-4-24(29(30,31)32)20(2)19-46(44,45)42-22-7-8-23(42)17-39(16-22)25-6-5-9-41-27(25)35-28(36-41)34-21-14-33-40(15-21)18-26(43)38-12-10-37(3)11-13-38/h4-6,9,14-15,22-23H,2,7-8,10-13,16-19H2,1,3H3,(H,34,36)/b24-4+
InChIKeyZFQQWWBXFIHANL-FZZGJVLGSA-N
XLogP2.49
TPSA124.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.74
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[4-[[8-[8-[(E)-2-methylidene-3-(trifluoromethyl)pent-3-enyl]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-[(E)-2-methylidene-3-(trifluoromethyl)pent-3-enyl]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-[(E)-2-methylidene-3-(trifluoromethyl)pent-3-enyl]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 129270114) is 2-[4-[[8-[8-[(E)-2-methylidene-3-(trifluoromethyl)pent-3-enyl]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-[(E)-2-methylidene-3-(trifluoromethyl)pent-3-enyl]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-[(E)-2-methylidene-3-(trifluoromethyl)pent-3-enyl]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 C=C(CS(=O)(=O)N1C2CCC1CN(c1cccn3nc(Nc4cnn(CC(=O)N5CCN(C)CC5)c4)nc13)C2)/C(=C\C)C(F)(F)F.
What is the InChIKey of 2-[4-[[8-[8-[(E)-2-methylidene-3-(trifluoromethyl)pent-3-enyl]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 ZFQQWWBXFIHANL-FZZGJVLGSA-N. The full InChI is InChI=1S/C29H37F3N10O3S/c1-4-24(29(30,31)32)20(2)19-46(44,45)42-22-7-8-23(42)17-39(16-22)25-6-5-9-41-27(25)35-28(36-41)34-21-14-33-40(15-21)18-26(43)38-12-10-37(3)11-13-38/h4-6,9,14-15,22-23H,2,7-8,10-13,16-19H2,1,3H3,(H,34,36)/b24-4+.
What are the key properties of 2-[4-[[8-[8-[(E)-2-methylidene-3-(trifluoromethyl)pent-3-enyl]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-[(E)-2-methylidene-3-(trifluoromethyl)pent-3-enyl]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 662.74 g/mol, XLogP of 2.49, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[8-[8-[(E)-2-methylidene-3-(trifluoromethyl)pent-3-enyl]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 129270114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).