4-[tert-butyl(methyl)amino]-1-[3-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one

C32H34FN7OS — CID 66877623

About 4-[tert-butyl(methyl)amino]-1-[3-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one

4-[tert-butyl(methyl)amino]-1-[3-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one (PubChem CID 66877623) has the molecular formula C32H34FN7OS and a molecular weight of 583.74 g/mol. Its IUPAC name is 4-[tert-butyl(methyl)amino]-1-[3-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: 4-[tert-butyl(methyl)amino]-1-[3-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
• PubChem CID: 66877623
• Molecular Formula: C32H34FN7OS
• Molecular Weight: 583.74 g/mol
• Exact Mass: 583.25
• IUPAC Name: 4-[tert-butyl(methyl)amino]-1-[3-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
• SMILES: CN(CC=CC(=O)N1CCc2c(sc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1)C(C)(C)C
• InChI: InChI=1S/C32H34FN7OS/c1-32(2,3)38(4)13-6-9-28(41)39-14-12-25-27(19-39)42-31-29(25)30(34-20-35-31)37-24-10-11-26-22(16-24)17-36-40(26)18-21-7-5-8-23(33)15-21/h5-11,15-17,20H,12-14,18-19H2,1-4H3,(H,34,35,37)
• InChIKey: IBWARIANWSRBRB-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.74
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(methyl)amino]-1-[3-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?

The IUPAC name of 4-[tert-butyl(methyl)amino]-1-[3-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one (CID 66877623) is 4-[tert-butyl(methyl)amino]-1-[3-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one.

What is the SMILES notation for 4-[tert-butyl(methyl)amino]-1-[3-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?

The canonical SMILES for 4-[tert-butyl(methyl)amino]-1-[3-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one is CN(CC=CC(=O)N1CCc2c(sc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1)C(C)(C)C.

What is the InChIKey of 4-[tert-butyl(methyl)amino]-1-[3-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?

The InChIKey is IBWARIANWSRBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN7OS/c1-32(2,3)38(4)13-6-9-28(41)39-14-12-25-27(19-39)42-31-29(25)30(34-20-35-31)37-24-10-11-26-22(16-24)17-36-40(26)18-21-7-5-8-23(33)15-21/h5-11,15-17,20H,12-14,18-19H2,1-4H3,(H,34,35,37).

What are the key properties of 4-[tert-butyl(methyl)amino]-1-[3-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?

4-[tert-butyl(methyl)amino]-1-[3-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one has a molecular weight of 583.74 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[tert-butyl(methyl)amino]-1-[3-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one is sourced from PubChem (CID 66877623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).