(E)-1-[3-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-11-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one

C32H34FN7OS — CID 25222662

IUPAC(E)-1-[3-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-11-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one
SMILESCC(C)N(C)C/C=C/C(=O)N1CCCc2c(sc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1
InChIInChI=1S/C32H34FN7OS/c1-21(2)38(3)13-6-10-29(41)39-14-5-9-26-28(19-39)42-32-30(26)31(34-20-35-32)37-25-11-12-27-23(16-25)17-36-40(27)18-22-7-4-8-24(33)15-22/h4,6-8,10-12,15-17,20-21H,5,9,13-14,18-19H2,1-3H3,(H,34,35,37)/b10-6+
InChIKeyWKRUGKXJQZHPNF-UXBLZVDNSA-N
MW583.74 g/mol
LogP6.14
Rot. Bonds8

About (E)-1-[3-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-11-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one

(E)-1-[3-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-11-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one (PubChem CID 25222662) has the molecular formula C32H34FN7OS and a molecular weight of 583.74 g/mol. Its IUPAC name is (E)-1-[3-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-11-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-11-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one
PubChem CID25222662
Molecular FormulaC32H34FN7OS
Molecular Weight583.74 g/mol
Exact Mass583.25
IUPAC Name(E)-1-[3-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-11-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one
SMILESCC(C)N(C)C/C=C/C(=O)N1CCCc2c(sc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1
InChIInChI=1S/C32H34FN7OS/c1-21(2)38(3)13-6-10-29(41)39-14-5-9-26-28(19-39)42-32-30(26)31(34-20-35-32)37-25-11-12-27-23(16-25)17-36-40(27)18-22-7-4-8-24(33)15-22/h4,6-8,10-12,15-17,20-21H,5,9,13-14,18-19H2,1-3H3,(H,34,35,37)/b10-6+
InChIKeyWKRUGKXJQZHPNF-UXBLZVDNSA-N
XLogP6.14
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.74
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[3-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-11-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-11-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one?
The IUPAC name of (E)-1-[3-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-11-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one (CID 25222662) is (E)-1-[3-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-11-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-11-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one?
The canonical SMILES for (E)-1-[3-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-11-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one is CC(C)N(C)C/C=C/C(=O)N1CCCc2c(sc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1.
What is the InChIKey of (E)-1-[3-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-11-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one?
The InChIKey is WKRUGKXJQZHPNF-UXBLZVDNSA-N. The full InChI is InChI=1S/C32H34FN7OS/c1-21(2)38(3)13-6-10-29(41)39-14-5-9-26-28(19-39)42-32-30(26)31(34-20-35-32)37-25-11-12-27-23(16-25)17-36-40(27)18-22-7-4-8-24(33)15-22/h4,6-8,10-12,15-17,20-21H,5,9,13-14,18-19H2,1-3H3,(H,34,35,37)/b10-6+.
What are the key properties of (E)-1-[3-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-11-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one?
(E)-1-[3-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-11-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one has a molecular weight of 583.74 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-11-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one is sourced from PubChem (CID 25222662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).