(2S)-4-[7-chloro-8-(2,4-difluorophenyl)-2-hydroxy-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

C24H19ClF3N5O2S — CID 156519870

IUPAC(2S)-4-[7-chloro-8-(2,4-difluorophenyl)-2-hydroxy-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
SMILESC=C(F)C(=O)N1CCN(C2=NC(O)N3CCSc4c(-c5ccc(F)cc5F)c(Cl)cc2c43)C[C@H]1C#N
InChIInChI=1S/C24H19ClF3N5O2S/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/h2-3,8-9,14,24,35H,1,4-7,11H2/t14-,24?/m1/s1
InChIKeyJWJGDHCYVBFYFT-GMBBYQRISA-N
MW533.96 g/mol
LogP3.75
Rot. Bonds2

About (2S)-4-[7-chloro-8-(2,4-difluorophenyl)-2-hydroxy-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-hydroxy-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 156519870) has the molecular formula C24H19ClF3N5O2S and a molecular weight of 533.96 g/mol. Its IUPAC name is (2S)-4-[7-chloro-8-(2,4-difluorophenyl)-2-hydroxy-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-hydroxy-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 CID156519870
Molecular FormulaC24H19ClF3N5O2S
Molecular Weight533.96 g/mol
Exact Mass533.09
IUPAC Name(2S)-4-[7-chloro-8-(2,4-difluorophenyl)-2-hydroxy-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
SMILESC=C(F)C(=O)N1CCN(C2=NC(O)N3CCSc4c(-c5ccc(F)cc5F)c(Cl)cc2c43)C[C@H]1C#N
InChIInChI=1S/C24H19ClF3N5O2S/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/h2-3,8-9,14,24,35H,1,4-7,11H2/t14-,24?/m1/s1
InChIKeyJWJGDHCYVBFYFT-GMBBYQRISA-N
XLogP3.75
TPSA83.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.96
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-4-[7-chloro-8-(2,4-difluorophenyl)-2-hydroxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[7-chloro-8-(2,4-difluorophenyl)-2-hydroxy-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-hydroxy-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 156519870) is (2S)-4-[7-chloro-8-(2,4-difluorophenyl)-2-hydroxy-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-hydroxy-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-hydroxy-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(C2=NC(O)N3CCSc4c(-c5ccc(F)cc5F)c(Cl)cc2c43)C[C@H]1C#N.
What is the InChIKey of (2S)-4-[7-chloro-8-(2,4-difluorophenyl)-2-hydroxy-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 JWJGDHCYVBFYFT-GMBBYQRISA-N. The full InChI is InChI=1S/C24H19ClF3N5O2S/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/h2-3,8-9,14,24,35H,1,4-7,11H2/t14-,24?/m1/s1.
What are the key properties of (2S)-4-[7-chloro-8-(2,4-difluorophenyl)-2-hydroxy-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-hydroxy-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 533.96 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 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-hydroxy-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 156519870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).