4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-imidazo[4,5-b]pyridin-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

C33H29F4N7O2S — CID 169267961

About 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-imidazo[4,5-b]pyridin-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-imidazo[4,5-b]pyridin-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (PubChem CID 169267961) has the molecular formula C33H29F4N7O2S and a molecular weight of 663.70 g/mol. Its IUPAC name is 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-imidazo[4,5-b]pyridin-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

Molecular Properties

• Compound Name: 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-imidazo[4,5-b]pyridin-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• PubChem CID: 169267961
• Molecular Formula: C33H29F4N7O2S
• Molecular Weight: 663.70 g/mol
• Exact Mass: 663.20
• IUPAC Name: 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-imidazo[4,5-b]pyridin-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• SMILES: C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5)c(C(F)(F)F)cc24)SCC(n2cnc4cccnc42)C3)C[C@@H]1C
• InChI: InChI=1S/C33H29F4N7O2S/c1-4-26(45)44-18(2)13-41(14-19(44)3)30-23-12-24(33(35,36)37)27(20-7-9-21(34)10-8-20)29-28(23)42(32(46)40-30)15-22(16-47-29)43-17-39-25-6-5-11-38-31(25)43/h4-12,17-19,22H,1,13-16H2,2-3H3/t18-,19+,22?
• InChIKey: DHIJDZZAQGADMG-QIDMFYOTSA-N
• XLogP: 5.92
• TPSA: 89.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.70
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-imidazo[4,5-b]pyridin-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The IUPAC name of 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-imidazo[4,5-b]pyridin-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 169267961) is 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-imidazo[4,5-b]pyridin-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

What is the SMILES notation for 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-imidazo[4,5-b]pyridin-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The canonical SMILES for 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-imidazo[4,5-b]pyridin-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5)c(C(F)(F)F)cc24)SCC(n2cnc4cccnc42)C3)C[C@@H]1C.

What is the InChIKey of 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-imidazo[4,5-b]pyridin-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The InChIKey is DHIJDZZAQGADMG-QIDMFYOTSA-N. The full InChI is InChI=1S/C33H29F4N7O2S/c1-4-26(45)44-18(2)13-41(14-19(44)3)30-23-12-24(33(35,36)37)27(20-7-9-21(34)10-8-20)29-28(23)42(32(46)40-30)15-22(16-47-29)43-17-39-25-6-5-11-38-31(25)43/h4-12,17-19,22H,1,13-16H2,2-3H3/t18-,19+,22?.

What are the key properties of 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-imidazo[4,5-b]pyridin-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-imidazo[4,5-b]pyridin-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one has a molecular weight of 663.70 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-imidazo[4,5-b]pyridin-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is sourced from PubChem (CID 169267961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).