(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

C21H20ClF2N5OS — CID 126557648

IUPAC(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
SMILESCNC(=O)[C@@]12SC(N)=N[C@](C)(c3cc(/C=C(\F)c4cnc(Cl)cn4)ccc3F)[C@@H]1[C@@H]2C
InChIInChI=1S/C21H20ClF2N5OS/c1-10-17-20(2,29-19(25)31-21(10,17)18(30)26-3)12-6-11(4-5-13(12)23)7-14(24)15-8-28-16(22)9-27-15/h4-10,17H,1-3H3,(H2,25,29)(H,26,30)/b14-7-/t10-,17-,20+,21-/m0/s1
InChIKeyHGDSBOFNPPQAPP-DYEZGZMASA-N
MW463.94 g/mol
LogP3.76
Rot. Bonds4

About (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

(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 (PubChem CID 126557648) has the molecular formula C21H20ClF2N5OS and a molecular weight of 463.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126557648
Molecular FormulaC21H20ClF2N5OS
Molecular Weight463.94 g/mol
Exact Mass463.10
IUPAC Name(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
SMILESCNC(=O)[C@@]12SC(N)=N[C@](C)(c3cc(/C=C(\F)c4cnc(Cl)cn4)ccc3F)[C@@H]1[C@@H]2C
InChIInChI=1S/C21H20ClF2N5OS/c1-10-17-20(2,29-19(25)31-21(10,17)18(30)26-3)12-6-11(4-5-13(12)23)7-14(24)15-8-28-16(22)9-27-15/h4-10,17H,1-3H3,(H2,25,29)(H,26,30)/b14-7-/t10-,17-,20+,21-/m0/s1
InChIKeyHGDSBOFNPPQAPP-DYEZGZMASA-N
XLogP3.76
TPSA93.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.94
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
6-[(Z)-2-[3-[(1S,5S,7S)-3-amino-5,7-dimethyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 135303413
(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 126557048
(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
(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
(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
3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid
CID 126524391
(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-N-(2-oxopropyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 126557756
(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
5-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-[(3S)-3-fluoropyrrolidine-1-carbonyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile
CID 126524044
(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
1-[(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]ethanone
CID 135285425

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC(=O)[C@@]12SC(N)=N[C@](C)(c3cc(/C=C(\F)c4cnc(Cl)cn4)ccc3F)[C@@H]1[C@@H]2C.
What is the InChIKey of (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?
The InChIKey is HGDSBOFNPPQAPP-DYEZGZMASA-N. The full InChI is InChI=1S/C21H20ClF2N5OS/c1-10-17-20(2,29-19(25)31-21(10,17)18(30)26-3)12-6-11(4-5-13(12)23)7-14(24)15-8-28-16(22)9-27-15/h4-10,17H,1-3H3,(H2,25,29)(H,26,30)/b14-7-/t10-,17-,20+,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 463.94 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126557648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).