5-[(Z)-2-[3-[3-amino-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile;ethane

C25H26F2N6O2S — CID 145255156

IUPAC5-[(Z)-2-[3-[3-amino-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile;ethane
SMILESCC.N#Cc1cnc(/C(F)=C/c2ccc(F)c(C3N=C(N)SC4(C(=O)N5CCOCC5)CC34)c2)cn1
InChIInChI=1S/C23H20F2N6O2S.C2H6/c24-17-2-1-13(8-18(25)19-12-28-14(10-26)11-29-19)7-15(17)20-16-9-23(16,34-22(27)30-20)21(32)31-3-5-33-6-4-31;1-2/h1-2,7-8,11-12,16,20H,3-6,9H2,(H2,27,30);1-2H3/b18-8-;
InChIKeyJCKAASYFHAOZDI-NOILCQHBSA-N
MW512.59 g/mol
LogP3.70
Rot. Bonds4

About 5-[(Z)-2-[3-[3-amino-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile;ethane

5-[(Z)-2-[3-[3-amino-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile;ethane (PubChem CID 145255156) has the molecular formula C25H26F2N6O2S and a molecular weight of 512.59 g/mol. Its IUPAC name is 5-[(Z)-2-[3-[3-amino-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile;ethane.

Molecular Properties

Compound Name5-[(Z)-2-[3-[3-amino-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile;ethane
PubChem CID145255156
Molecular FormulaC25H26F2N6O2S
Molecular Weight512.59 g/mol
Exact Mass512.18
IUPAC Name5-[(Z)-2-[3-[3-amino-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile;ethane
SMILESCC.N#Cc1cnc(/C(F)=C/c2ccc(F)c(C3N=C(N)SC4(C(=O)N5CCOCC5)CC34)c2)cn1
InChIInChI=1S/C23H20F2N6O2S.C2H6/c24-17-2-1-13(8-18(25)19-12-28-14(10-26)11-29-19)7-15(17)20-16-9-23(16,34-22(27)30-20)21(32)31-3-5-33-6-4-31;1-2/h1-2,7-8,11-12,16,20H,3-6,9H2,(H2,27,30);1-2H3/b18-8-;
InChIKeyJCKAASYFHAOZDI-NOILCQHBSA-N
XLogP3.70
TPSA117.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[(Z)-2-[3-[3-amino-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile;ethane with MolForge

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Related Compounds

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
(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
6-[(Z)-2-[3-(2-amino-6-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl)-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile;3,3-dimethylmorpholine-4-carbaldehyde
CID 145255465
6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[(3R)-3-methylpyrrolidine-1-carbonyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 135302145
6-[(Z)-2-[3-[(1S)-3-amino-7,7-difluoro-1-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 126555303
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
6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 126557242
[(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-methyl-2-pyridinyl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone
CID 135302164
6-[(Z)-2-[(1S,5S,6S)-3-amino-1-[(3S)-3-ethylmorpholine-4-carbonyl]spiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 135303494
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-(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
[(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)methanone
CID 140892503

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-[3-[3-amino-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile;ethane?
The IUPAC name of 5-[(Z)-2-[3-[3-amino-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile;ethane (CID 145255156) is 5-[(Z)-2-[3-[3-amino-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile;ethane.
What is the SMILES notation for 5-[(Z)-2-[3-[3-amino-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile;ethane?
The canonical SMILES for 5-[(Z)-2-[3-[3-amino-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile;ethane is CC.N#Cc1cnc(/C(F)=C/c2ccc(F)c(C3N=C(N)SC4(C(=O)N5CCOCC5)CC34)c2)cn1.
What is the InChIKey of 5-[(Z)-2-[3-[3-amino-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile;ethane?
The InChIKey is JCKAASYFHAOZDI-NOILCQHBSA-N. The full InChI is InChI=1S/C23H20F2N6O2S.C2H6/c24-17-2-1-13(8-18(25)19-12-28-14(10-26)11-29-19)7-15(17)20-16-9-23(16,34-22(27)30-20)21(32)31-3-5-33-6-4-31;1-2/h1-2,7-8,11-12,16,20H,3-6,9H2,(H2,27,30);1-2H3/b18-8-;.
What are the key properties of 5-[(Z)-2-[3-[3-amino-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile;ethane?
5-[(Z)-2-[3-[3-amino-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile;ethane has a molecular weight of 512.59 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-[3-[3-amino-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile;ethane is sourced from PubChem (CID 145255156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).