[(1S,5S,6R)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-3-[(4-methoxyphenyl)methylimino]-5-methyl-2-thia-4-azabicyclo[4.1.0]heptan-1-yl]methanol

C27H23ClF4N4O2S — CID 137033624

IUPAC[(1S,5S,6R)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-3-[(4-methoxyphenyl)methylimino]-5-methyl-2-thia-4-azabicyclo[4.1.0]heptan-1-yl]methanol
SMILESCOc1ccc(C/N=C2/N[C@](C)(c3cc(/C=C(\F)c4cnc(Cl)cn4)ccc3F)[C@@H]3C(F)(F)[C@]3(CO)S2)cc1
InChIInChI=1S/C27H23ClF4N4O2S/c1-25(18-9-16(5-8-19(18)29)10-20(30)21-12-34-22(28)13-33-21)23-26(14-37,27(23,31)32)39-24(36-25)35-11-15-3-6-17(38-2)7-4-15/h3-10,12-13,23,37H,11,14H2,1-2H3,(H,35,36)/b20-10-/t23-,25+,26+/m0/s1
InChIKeySZMLRADNXHWTJW-VNGZXGLVSA-N
MW579.02 g/mol
LogP5.85
Rot. Bonds7

About [(1S,5S,6R)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-3-[(4-methoxyphenyl)methylimino]-5-methyl-2-thia-4-azabicyclo[4.1.0]heptan-1-yl]methanol

[(1S,5S,6R)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-3-[(4-methoxyphenyl)methylimino]-5-methyl-2-thia-4-azabicyclo[4.1.0]heptan-1-yl]methanol (PubChem CID 137033624) has the molecular formula C27H23ClF4N4O2S and a molecular weight of 579.02 g/mol. Its IUPAC name is [(1S,5S,6R)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-3-[(4-methoxyphenyl)methylimino]-5-methyl-2-thia-4-azabicyclo[4.1.0]heptan-1-yl]methanol.

Molecular Properties

Compound Name[(1S,5S,6R)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-3-[(4-methoxyphenyl)methylimino]-5-methyl-2-thia-4-azabicyclo[4.1.0]heptan-1-yl]methanol
PubChem CID137033624
Molecular FormulaC27H23ClF4N4O2S
Molecular Weight579.02 g/mol
Exact Mass578.12
IUPAC Name[(1S,5S,6R)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-3-[(4-methoxyphenyl)methylimino]-5-methyl-2-thia-4-azabicyclo[4.1.0]heptan-1-yl]methanol
SMILESCOc1ccc(C/N=C2/N[C@](C)(c3cc(/C=C(\F)c4cnc(Cl)cn4)ccc3F)[C@@H]3C(F)(F)[C@]3(CO)S2)cc1
InChIInChI=1S/C27H23ClF4N4O2S/c1-25(18-9-16(5-8-19(18)29)10-20(30)21-12-34-22(28)13-33-21)23-26(14-37,27(23,31)32)39-24(36-25)35-11-15-3-6-17(38-2)7-4-15/h3-10,12-13,23,37H,11,14H2,1-2H3,(H,35,36)/b20-10-/t23-,25+,26+/m0/s1
InChIKeySZMLRADNXHWTJW-VNGZXGLVSA-N
XLogP5.85
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.02
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(1S,5S,6R)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-3-[(4-methoxyphenyl)methylimino]-5-methyl-2-thia-4-azabicyclo[4.1.0]heptan-1-yl]methanol with MolForge

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Related Compounds

5-[(Z)-2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile;trifluoromethyl acetate
CID 135285489
(1S,5S,6S,7S)-3-amino-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,5,7-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 126557648
(3R)-3-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-2-fluoro-3,5,6,6-tetramethyl-2H-1,4-thiazine 1,1-dioxide
CID 162008721
ditert-butyl 2-amino-4-[5-[2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5,5-difluoro-4-methyl-1,3-oxazine-6,6-dicarboxylate
CID 135125708
(8R)-8-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-6-amine
CID 135125041
[(1R,4R,5S)-4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-yl]carbamic acid
CID 135126457
(4S,5S,6S)-2-amino-4-[5-[(Z)-2-(5-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,4,5,6-pentamethyl-5H-1,3-thiazine-6-carboxamide
CID 126558822
(3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-methoxypyrazin-2-yl)ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 135126301
(4S,5S,6S)-2-amino-N-(2,2-difluoroethyl)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,5,6-trimethyl-5H-1,3-thiazine-6-carboxamide
CID 126557211
(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(3-fluoroprop-1-ynyl)pyrazin-2-yl]ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 135285433
tert-butyl N-[4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-yl]carbamate;ethane;fluoromethane
CID 142379311
(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethoxy)-2-pyridinyl]ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 126556918

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6R)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-3-[(4-methoxyphenyl)methylimino]-5-methyl-2-thia-4-azabicyclo[4.1.0]heptan-1-yl]methanol?
The IUPAC name of [(1S,5S,6R)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-3-[(4-methoxyphenyl)methylimino]-5-methyl-2-thia-4-azabicyclo[4.1.0]heptan-1-yl]methanol (CID 137033624) is [(1S,5S,6R)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-3-[(4-methoxyphenyl)methylimino]-5-methyl-2-thia-4-azabicyclo[4.1.0]heptan-1-yl]methanol.
What is the SMILES notation for [(1S,5S,6R)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-3-[(4-methoxyphenyl)methylimino]-5-methyl-2-thia-4-azabicyclo[4.1.0]heptan-1-yl]methanol?
The canonical SMILES for [(1S,5S,6R)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-3-[(4-methoxyphenyl)methylimino]-5-methyl-2-thia-4-azabicyclo[4.1.0]heptan-1-yl]methanol is COc1ccc(C/N=C2/N[C@](C)(c3cc(/C=C(\F)c4cnc(Cl)cn4)ccc3F)[C@@H]3C(F)(F)[C@]3(CO)S2)cc1.
What is the InChIKey of [(1S,5S,6R)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-3-[(4-methoxyphenyl)methylimino]-5-methyl-2-thia-4-azabicyclo[4.1.0]heptan-1-yl]methanol?
The InChIKey is SZMLRADNXHWTJW-VNGZXGLVSA-N. The full InChI is InChI=1S/C27H23ClF4N4O2S/c1-25(18-9-16(5-8-19(18)29)10-20(30)21-12-34-22(28)13-33-21)23-26(14-37,27(23,31)32)39-24(36-25)35-11-15-3-6-17(38-2)7-4-15/h3-10,12-13,23,37H,11,14H2,1-2H3,(H,35,36)/b20-10-/t23-,25+,26+/m0/s1.
What are the key properties of [(1S,5S,6R)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-3-[(4-methoxyphenyl)methylimino]-5-methyl-2-thia-4-azabicyclo[4.1.0]heptan-1-yl]methanol?
[(1S,5S,6R)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-3-[(4-methoxyphenyl)methylimino]-5-methyl-2-thia-4-azabicyclo[4.1.0]heptan-1-yl]methanol has a molecular weight of 579.02 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6R)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-3-[(4-methoxyphenyl)methylimino]-5-methyl-2-thia-4-azabicyclo[4.1.0]heptan-1-yl]methanol is sourced from PubChem (CID 137033624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).