7-chloro-8-[5-(difluoromethyl)-2-fluorophenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C25H22ClF3N4O2S — CID 156520772

About 7-chloro-8-[5-(difluoromethyl)-2-fluorophenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

7-chloro-8-[5-(difluoromethyl)-2-fluorophenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 156520772) has the molecular formula C25H22ClF3N4O2S and a molecular weight of 534.99 g/mol. Its IUPAC name is 7-chloro-8-[5-(difluoromethyl)-2-fluorophenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

• Compound Name: 7-chloro-8-[5-(difluoromethyl)-2-fluorophenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• PubChem CID: 156520772
• Molecular Formula: C25H22ClF3N4O2S
• Molecular Weight: 534.99 g/mol
• Exact Mass: 534.11
• IUPAC Name: 7-chloro-8-[5-(difluoromethyl)-2-fluorophenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5cc(C(F)F)ccc5F)c(Cl)cc24)SCC3)[C@@H](C)C1
• InChI: InChI=1S/C25H22ClF3N4O2S/c1-3-19(34)31-6-7-32(13(2)12-31)24-16-11-17(26)20(15-10-14(23(28)29)4-5-18(15)27)22-21(16)33(8-9-36-22)25(35)30-24/h3-5,10-11,13,23H,1,6-9,12H2,2H3/t13-/m0/s1
• InChIKey: RLYFKXSCLFQZJB-ZDUSSCGKSA-N
• XLogP: 5.12
• TPSA: 58.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.99
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-[5-(difluoromethyl)-2-fluorophenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The IUPAC name of 7-chloro-8-[5-(difluoromethyl)-2-fluorophenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 156520772) is 7-chloro-8-[5-(difluoromethyl)-2-fluorophenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

What is the SMILES notation for 7-chloro-8-[5-(difluoromethyl)-2-fluorophenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The canonical SMILES for 7-chloro-8-[5-(difluoromethyl)-2-fluorophenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5cc(C(F)F)ccc5F)c(Cl)cc24)SCC3)[C@@H](C)C1.

What is the InChIKey of 7-chloro-8-[5-(difluoromethyl)-2-fluorophenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The InChIKey is RLYFKXSCLFQZJB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H22ClF3N4O2S/c1-3-19(34)31-6-7-32(13(2)12-31)24-16-11-17(26)20(15-10-14(23(28)29)4-5-18(15)27)22-21(16)33(8-9-36-22)25(35)30-24/h3-5,10-11,13,23H,1,6-9,12H2,2H3/t13-/m0/s1.

What are the key properties of 7-chloro-8-[5-(difluoromethyl)-2-fluorophenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

7-chloro-8-[5-(difluoromethyl)-2-fluorophenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 534.99 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-8-[5-(difluoromethyl)-2-fluorophenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 156520772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).