6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile;(1S,5S,6S)-5-[5-[(Z)-2-[5-[(3,3-difluorocyclobutyl)methoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

C49H47F6N9O3S2 — CID 135285444

About 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile;(1S,5S,6S)-5-[5-[(Z)-2-[5-[(3,3-difluorocyclobutyl)methoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile;(1S,5S,6S)-5-[5-[(Z)-2-[5-[(3,3-difluorocyclobutyl)methoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 135285444) has the molecular formula C49H47F6N9O3S2 and a molecular weight of 988.10 g/mol. Its IUPAC name is 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile;(1S,5S,6S)-5-[5-[(Z)-2-[5-[(3,3-difluorocyclobutyl)methoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

• Compound Name: 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile;(1S,5S,6S)-5-[5-[(Z)-2-[5-[(3,3-difluorocyclobutyl)methoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
• PubChem CID: 135285444
• Molecular Formula: C49H47F6N9O3S2
• Molecular Weight: 988.10 g/mol
• Exact Mass: 987.31
• IUPAC Name: 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile;(1S,5S,6S)-5-[5-[(Z)-2-[5-[(3,3-difluorocyclobutyl)methoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
• SMILES: CC1COC([C@]23C[C@H]2[C@@](C)(c2cc(/C=C(\F)c4ccc(C#N)cn4)ccc2F)N=C(N)S3)=N1.COC[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3cnc(OCC4CC(F)(F)C4)cn3)ccc1F)N=C(N)S2
• InChI: InChI=1S/C25H26F4N4O2S.C24H21F2N5OS/c1-23(20-9-24(20,13-34-2)36-22(30)33-23)16-5-14(3-4-17(16)26)6-18(27)19-10-32-21(11-31-19)35-12-15-7-25(28,29)8-15;1-13-12-32-21(30-13)24-9-20(24)23(2,31-22(28)33-24)16-7-14(3-5-17(16)25)8-18(26)19-6-4-15(10-27)11-29-19/h3-6,10-11,15,20H,7-9,12-13H2,1-2H3,(H2,30,33);3-8,11,13,20H,9,12H2,1-2H3,(H2,28,31)/b18-6-;18-8-/t20-,23+,24+;13?,20-,23+,24-/m00/s1
• InChIKey: TZMZBQLBMZJUOF-ROCJTSMYSA-N
• XLogP: 9.60
• TPSA: 179.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.10
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile;(1S,5S,6S)-5-[5-[(Z)-2-[5-[(3,3-difluorocyclobutyl)methoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?

The IUPAC name of 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile;(1S,5S,6S)-5-[5-[(Z)-2-[5-[(3,3-difluorocyclobutyl)methoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 135285444) is 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile;(1S,5S,6S)-5-[5-[(Z)-2-[5-[(3,3-difluorocyclobutyl)methoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.

What is the SMILES notation for 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile;(1S,5S,6S)-5-[5-[(Z)-2-[5-[(3,3-difluorocyclobutyl)methoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?

The canonical SMILES for 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile;(1S,5S,6S)-5-[5-[(Z)-2-[5-[(3,3-difluorocyclobutyl)methoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is CC1COC([C@]23C[C@H]2[C@@](C)(c2cc(/C=C(\F)c4ccc(C#N)cn4)ccc2F)N=C(N)S3)=N1.COC[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3cnc(OCC4CC(F)(F)C4)cn3)ccc1F)N=C(N)S2.

What is the InChIKey of 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile;(1S,5S,6S)-5-[5-[(Z)-2-[5-[(3,3-difluorocyclobutyl)methoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?

The InChIKey is TZMZBQLBMZJUOF-ROCJTSMYSA-N. The full InChI is InChI=1S/C25H26F4N4O2S.C24H21F2N5OS/c1-23(20-9-24(20,13-34-2)36-22(30)33-23)16-5-14(3-4-17(16)26)6-18(27)19-10-32-21(11-31-19)35-12-15-7-25(28,29)8-15;1-13-12-32-21(30-13)24-9-20(24)23(2,31-22(28)33-24)16-7-14(3-5-17(16)25)8-18(26)19-6-4-15(10-27)11-29-19/h3-6,10-11,15,20H,7-9,12-13H2,1-2H3,(H2,30,33);3-8,11,13,20H,9,12H2,1-2H3,(H2,28,31)/b18-6-;18-8-/t20-,23+,24+;13?,20-,23+,24-/m00/s1.

What are the key properties of 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile;(1S,5S,6S)-5-[5-[(Z)-2-[5-[(3,3-difluorocyclobutyl)methoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?

6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile;(1S,5S,6S)-5-[5-[(Z)-2-[5-[(3,3-difluorocyclobutyl)methoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 988.10 g/mol, XLogP of 9.60, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile;(1S,5S,6S)-5-[5-[(Z)-2-[5-[(3,3-difluorocyclobutyl)methoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 135285444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).