7-chloro-8-(3,5-difluoro-2-pyridinyl)-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

C23H20ClF2N5O2S — CID 156521240

About 7-chloro-8-(3,5-difluoro-2-pyridinyl)-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-(3,5-difluoro-2-pyridinyl)-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 156521240) has the molecular formula C23H20ClF2N5O2S and a molecular weight of 503.96 g/mol. Its IUPAC name is 7-chloro-8-(3,5-difluoro-2-pyridinyl)-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-(3,5-difluoro-2-pyridinyl)-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: 156521240
• Molecular Formula: C23H20ClF2N5O2S
• Molecular Weight: 503.96 g/mol
• Exact Mass: 503.10
• IUPAC Name: 7-chloro-8-(3,5-difluoro-2-pyridinyl)-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(-c5ncc(F)cc5F)c(Cl)cc24)SCC3)[C@@H](C)C1
• InChI: InChI=1S/C23H20ClF2N5O2S/c1-3-17(32)29-4-5-30(12(2)11-29)22-14-9-15(24)18(19-16(26)8-13(25)10-27-19)21-20(14)31(6-7-34-21)23(33)28-22/h3,8-10,12H,1,4-7,11H2,2H3/t12-/m0/s1
• InChIKey: WJWWJFDVGZIHPD-LBPRGKRZSA-N
• XLogP: 3.72
• TPSA: 71.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.96
LogP ≤ 5	3.72
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 7-chloro-8-(3,5-difluoro-2-pyridinyl)-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-(3,5-difluoro-2-pyridinyl)-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 156521240) is 7-chloro-8-(3,5-difluoro-2-pyridinyl)-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-(3,5-difluoro-2-pyridinyl)-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-(3,5-difluoro-2-pyridinyl)-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(-c5ncc(F)cc5F)c(Cl)cc24)SCC3)[C@@H](C)C1.

What is the InChIKey of 7-chloro-8-(3,5-difluoro-2-pyridinyl)-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 WJWWJFDVGZIHPD-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H20ClF2N5O2S/c1-3-17(32)29-4-5-30(12(2)11-29)22-14-9-15(24)18(19-16(26)8-13(25)10-27-19)21-20(14)31(6-7-34-21)23(33)28-22/h3,8-10,12H,1,4-7,11H2,2H3/t12-/m0/s1.

What are the key properties of 7-chloro-8-(3,5-difluoro-2-pyridinyl)-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-(3,5-difluoro-2-pyridinyl)-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 503.96 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-8-(3,5-difluoro-2-pyridinyl)-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 156521240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).