4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-oxo-5H-thieno[3,2-c]pyridin-3-yl)-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

C33H29F3N6O4S2 — CID 166145871

About 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-oxo-5H-thieno[3,2-c]pyridin-3-yl)-12-pyridin-4-yloxy-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-oxo-5H-thieno[3,2-c]pyridin-3-yl)-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (PubChem CID 166145871) has the molecular formula C33H29F3N6O4S2 and a molecular weight of 694.76 g/mol. Its IUPAC name is 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-oxo-5H-thieno[3,2-c]pyridin-3-yl)-12-pyridin-4-yloxy-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-oxo-5H-thieno[3,2-c]pyridin-3-yl)-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• PubChem CID: 166145871
• Molecular Formula: C33H29F3N6O4S2
• Molecular Weight: 694.76 g/mol
• Exact Mass: 694.16
• IUPAC Name: 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-oxo-5H-thieno[3,2-c]pyridin-3-yl)-12-pyridin-4-yloxy-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(-c5csc6cc[nH]c(=O)c56)c(C(F)(F)F)cc24)SCC(Oc2ccncc2)C3)C[C@@H]1C
• InChI: InChI=1S/C33H29F3N6O4S2/c1-4-25(43)42-17(2)12-40(13-18(42)3)30-21-11-23(33(34,35)36)26(22-16-47-24-7-10-38-31(44)27(22)24)29-28(21)41(32(45)39-30)14-20(15-48-29)46-19-5-8-37-9-6-19/h4-11,16-18,20H,1,12-15H2,2-3H3,(H,38,44)/t17-,18+,20?
• InChIKey: FJZAGGPXSZFUNS-UFRUDQCGSA-N
• XLogP: 5.55
• TPSA: 113.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.76
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-oxo-5H-thieno[3,2-c]pyridin-3-yl)-12-pyridin-4-yloxy-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-oxo-5H-thieno[3,2-c]pyridin-3-yl)-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 166145871) is 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-oxo-5H-thieno[3,2-c]pyridin-3-yl)-12-pyridin-4-yloxy-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-oxo-5H-thieno[3,2-c]pyridin-3-yl)-12-pyridin-4-yloxy-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-oxo-5H-thieno[3,2-c]pyridin-3-yl)-12-pyridin-4-yloxy-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(-c5csc6cc[nH]c(=O)c56)c(C(F)(F)F)cc24)SCC(Oc2ccncc2)C3)C[C@@H]1C.

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

The InChIKey is FJZAGGPXSZFUNS-UFRUDQCGSA-N. The full InChI is InChI=1S/C33H29F3N6O4S2/c1-4-25(43)42-17(2)12-40(13-18(42)3)30-21-11-23(33(34,35)36)26(22-16-47-24-7-10-38-31(44)27(22)24)29-28(21)41(32(45)39-30)14-20(15-48-29)46-19-5-8-37-9-6-19/h4-11,16-18,20H,1,12-15H2,2-3H3,(H,38,44)/t17-,18+,20?.

What are the key properties of 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-oxo-5H-thieno[3,2-c]pyridin-3-yl)-12-pyridin-4-yloxy-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-oxo-5H-thieno[3,2-c]pyridin-3-yl)-12-pyridin-4-yloxy-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 694.76 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 10 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-oxo-5H-thieno[3,2-c]pyridin-3-yl)-12-pyridin-4-yloxy-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 166145871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).