(2S)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-1-(2-fluoroprop-2-enoyl)piperazine-2-carbonitrile

C24H17ClF3N5O2S — CID 156520104

About (2S)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-1-(2-fluoroprop-2-enoyl)piperazine-2-carbonitrile

(2S)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-1-(2-fluoroprop-2-enoyl)piperazine-2-carbonitrile (PubChem CID 156520104) has the molecular formula C24H17ClF3N5O2S and a molecular weight of 531.95 g/mol. Its IUPAC name is (2S)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-1-(2-fluoroprop-2-enoyl)piperazine-2-carbonitrile.

Molecular Properties

• Compound Name: (2S)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-1-(2-fluoroprop-2-enoyl)piperazine-2-carbonitrile
• PubChem CID: 156520104
• Molecular Formula: C24H17ClF3N5O2S
• Molecular Weight: 531.95 g/mol
• Exact Mass: 531.07
• IUPAC Name: (2S)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-1-(2-fluoroprop-2-enoyl)piperazine-2-carbonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)SCC3)C[C@H]1C#N
• InChI: InChI=1S/C24H17ClF3N5O2S/c1-12(26)23(34)32-5-4-31(11-14(32)10-29)22-16-9-17(25)19(15-3-2-13(27)8-18(15)28)21-20(16)33(6-7-36-21)24(35)30-22/h2-3,8-9,14H,1,4-7,11H2/t14-/m1/s1
• InChIKey: DUOZLGLWYVNFSQ-CQSZACIVSA-N
• XLogP: 4.12
• TPSA: 82.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.95
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-1-(2-fluoroprop-2-enoyl)piperazine-2-carbonitrile?

The IUPAC name of (2S)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-1-(2-fluoroprop-2-enoyl)piperazine-2-carbonitrile (CID 156520104) is (2S)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-1-(2-fluoroprop-2-enoyl)piperazine-2-carbonitrile.

What is the SMILES notation for (2S)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-1-(2-fluoroprop-2-enoyl)piperazine-2-carbonitrile?

The canonical SMILES for (2S)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-1-(2-fluoroprop-2-enoyl)piperazine-2-carbonitrile is C=C(F)C(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)SCC3)C[C@H]1C#N.

What is the InChIKey of (2S)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-1-(2-fluoroprop-2-enoyl)piperazine-2-carbonitrile?

The InChIKey is DUOZLGLWYVNFSQ-CQSZACIVSA-N. The full InChI is InChI=1S/C24H17ClF3N5O2S/c1-12(26)23(34)32-5-4-31(11-14(32)10-29)22-16-9-17(25)19(15-3-2-13(27)8-18(15)28)21-20(16)33(6-7-36-21)24(35)30-22/h2-3,8-9,14H,1,4-7,11H2/t14-/m1/s1.

What are the key properties of (2S)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-1-(2-fluoroprop-2-enoyl)piperazine-2-carbonitrile?

(2S)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-1-(2-fluoroprop-2-enoyl)piperazine-2-carbonitrile has a molecular weight of 531.95 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-1-(2-fluoroprop-2-enoyl)piperazine-2-carbonitrile is sourced from PubChem (CID 156520104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).