1-[(3S)-4-[7-chloro-8-[5-(difluoromethoxy)-2-fluorophenyl]-2-hydroxy-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C25H24ClF3N4O3S — CID 163227184

IUPAC1-[(3S)-4-[7-chloro-8-[5-(difluoromethoxy)-2-fluorophenyl]-2-hydroxy-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C2=NC(O)N3CCSc4c(-c5cc(OC(F)F)ccc5F)c(Cl)cc2c43)[C@@H](C)C1
InChIInChI=1S/C25H24ClF3N4O3S/c1-3-19(34)31-6-7-32(13(2)12-31)23-16-11-17(26)20(15-10-14(36-24(28)29)4-5-18(15)27)22-21(16)33(8-9-37-22)25(35)30-23/h3-5,10-11,13,24-25,35H,1,6-9,12H2,2H3/t13-,25?/m0/s1
InChIKeyMLYJJBDECKVLRY-GLLGCSJKSA-N
MW553.01 g/mol
LogP4.41
Rot. Bonds4

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

1-[(3S)-4-[7-chloro-8-[5-(difluoromethoxy)-2-fluorophenyl]-2-hydroxy-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 163227184) has the molecular formula C25H24ClF3N4O3S and a molecular weight of 553.01 g/mol. Its IUPAC name is 1-[(3S)-4-[7-chloro-8-[5-(difluoromethoxy)-2-fluorophenyl]-2-hydroxy-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-4-[7-chloro-8-[5-(difluoromethoxy)-2-fluorophenyl]-2-hydroxy-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID163227184
Molecular FormulaC25H24ClF3N4O3S
Molecular Weight553.01 g/mol
Exact Mass552.12
IUPAC Name1-[(3S)-4-[7-chloro-8-[5-(difluoromethoxy)-2-fluorophenyl]-2-hydroxy-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C2=NC(O)N3CCSc4c(-c5cc(OC(F)F)ccc5F)c(Cl)cc2c43)[C@@H](C)C1
InChIInChI=1S/C25H24ClF3N4O3S/c1-3-19(34)31-6-7-32(13(2)12-31)23-16-11-17(26)20(15-10-14(36-24(28)29)4-5-18(15)27)22-21(16)33(8-9-37-22)25(35)30-23/h3-5,10-11,13,24-25,35H,1,6-9,12H2,2H3/t13-,25?/m0/s1
InChIKeyMLYJJBDECKVLRY-GLLGCSJKSA-N
XLogP4.41
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.01
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(3S)-4-[7-chloro-8-[5-(difluoromethoxy)-2-fluorophenyl]-2-hydroxy-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

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
1-[(2R,6S)-4-[12-(2-aminoethoxy)-7-chloro-8-(2,4-difluorophenyl)-2-hydroxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 167115436
1-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-1-(5-propan-2-yl-1,3-thiazol-4-yl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146254474
6-chloro-7-[5-(difluoromethoxy)-2-fluorophenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 146235140
7-chloro-8-(7-fluoro-1H-indazol-4-yl)-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 156797629
(12R)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 156520547
1-[(3S)-4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-1-(2-methoxy-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 170286143
1-[(3S)-4-[6-chloro-7-(3,5-difluoro-2-pyridinyl)-2-hydroxy-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146254578
(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
N-[9-chloro-10-(2,4-difluorophenyl)-4-[3-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-6-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-thia-5-azabicyclo[5.3.1]undeca-1(11),5,7,9-tetraen-11-yl]formamide
CID 163226953
(12R)-7-chloro-8-(2,4-difluorophenyl)-12-methoxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 156520474
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-[7-chloro-8-[5-(difluoromethoxy)-2-fluorophenyl]-2-hydroxy-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-4-[7-chloro-8-[5-(difluoromethoxy)-2-fluorophenyl]-2-hydroxy-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 163227184) is 1-[(3S)-4-[7-chloro-8-[5-(difluoromethoxy)-2-fluorophenyl]-2-hydroxy-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-4-[7-chloro-8-[5-(difluoromethoxy)-2-fluorophenyl]-2-hydroxy-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-4-[7-chloro-8-[5-(difluoromethoxy)-2-fluorophenyl]-2-hydroxy-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C2=NC(O)N3CCSc4c(-c5cc(OC(F)F)ccc5F)c(Cl)cc2c43)[C@@H](C)C1.
What is the InChIKey of 1-[(3S)-4-[7-chloro-8-[5-(difluoromethoxy)-2-fluorophenyl]-2-hydroxy-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is MLYJJBDECKVLRY-GLLGCSJKSA-N. The full InChI is InChI=1S/C25H24ClF3N4O3S/c1-3-19(34)31-6-7-32(13(2)12-31)23-16-11-17(26)20(15-10-14(36-24(28)29)4-5-18(15)27)22-21(16)33(8-9-37-22)25(35)30-23/h3-5,10-11,13,24-25,35H,1,6-9,12H2,2H3/t13-,25?/m0/s1.
What are the key properties of 1-[(3S)-4-[7-chloro-8-[5-(difluoromethoxy)-2-fluorophenyl]-2-hydroxy-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
1-[(3S)-4-[7-chloro-8-[5-(difluoromethoxy)-2-fluorophenyl]-2-hydroxy-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 553.01 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-[7-chloro-8-[5-(difluoromethoxy)-2-fluorophenyl]-2-hydroxy-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 163227184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).