[(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[2-(1,3-oxazol-4-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol

C24H20F3N7O3S — CID 118866895

About [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[2-(1,3-oxazol-4-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol

[(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[2-(1,3-oxazol-4-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol (PubChem CID 118866895) has the molecular formula C24H20F3N7O3S and a molecular weight of 543.53 g/mol. Its IUPAC name is [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[2-(1,3-oxazol-4-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol.

Molecular Properties

• Compound Name: [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[2-(1,3-oxazol-4-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol
• PubChem CID: 118866895
• Molecular Formula: C24H20F3N7O3S
• Molecular Weight: 543.53 g/mol
• Exact Mass: 543.13
• IUPAC Name: [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[2-(1,3-oxazol-4-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol
• SMILES: C[C@]1(c2cc(Nc3nccc4nc(OCc5cocn5)cnc34)ccc2F)N=C(N)S[C@]2(CO)[C@H]1C2(F)F
• InChI: InChI=1S/C24H20F3N7O3S/c1-22(20-23(10-35,24(20,26)27)38-21(28)34-22)14-6-12(2-3-15(14)25)32-19-18-16(4-5-29-19)33-17(7-30-18)37-9-13-8-36-11-31-13/h2-8,11,20,35H,9-10H2,1H3,(H2,28,34)(H,29,32)/t20-,22+,23+/m0/s1
• InChIKey: AOFJCMBWRWGSHW-MDNUFGMLSA-N
• XLogP: 3.75
• TPSA: 144.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.53
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[2-(1,3-oxazol-4-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol?

The IUPAC name of [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[2-(1,3-oxazol-4-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol (CID 118866895) is [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[2-(1,3-oxazol-4-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol.

What is the SMILES notation for [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[2-(1,3-oxazol-4-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol?

The canonical SMILES for [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[2-(1,3-oxazol-4-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol is C[C@]1(c2cc(Nc3nccc4nc(OCc5cocn5)cnc34)ccc2F)N=C(N)S[C@]2(CO)[C@H]1C2(F)F.

What is the InChIKey of [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[2-(1,3-oxazol-4-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol?

The InChIKey is AOFJCMBWRWGSHW-MDNUFGMLSA-N. The full InChI is InChI=1S/C24H20F3N7O3S/c1-22(20-23(10-35,24(20,26)27)38-21(28)34-22)14-6-12(2-3-15(14)25)32-19-18-16(4-5-29-19)33-17(7-30-18)37-9-13-8-36-11-31-13/h2-8,11,20,35H,9-10H2,1H3,(H2,28,34)(H,29,32)/t20-,22+,23+/m0/s1.

What are the key properties of [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[2-(1,3-oxazol-4-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol?

[(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[2-(1,3-oxazol-4-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol has a molecular weight of 543.53 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[2-(1,3-oxazol-4-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol is sourced from PubChem (CID 118866895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).