(1S,5S,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

C24H20F4N8O2S — CID 118866630

About (1S,5S,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

(1S,5S,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 118866630) has the molecular formula C24H20F4N8O2S and a molecular weight of 560.54 g/mol. Its IUPAC name is (1S,5S,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

• Compound Name: (1S,5S,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
• PubChem CID: 118866630
• Molecular Formula: C24H20F4N8O2S
• Molecular Weight: 560.54 g/mol
• Exact Mass: 560.14
• IUPAC Name: (1S,5S,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
• SMILES: Cc1nc(COc2cnc3c(Nc4cc(F)c(F)c([C@@]5(C)N=C(N)S[C@@]6(C(F)F)C[C@@H]56)c4)nccc3n2)no1
• InChI: InChI=1S/C24H20F4N8O2S/c1-10-32-16(36-38-10)9-37-17-8-31-19-14(34-17)3-4-30-20(19)33-11-5-12(18(26)13(25)6-11)23(2)15-7-24(15,21(27)28)39-22(29)35-23/h3-6,8,15,21H,7,9H2,1-2H3,(H2,29,35)(H,30,33)/t15-,23+,24-/m0/s1
• InChIKey: UJTLXAIVCCJWHY-XXEARWCOSA-N
• XLogP: 4.62
• TPSA: 137.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.54
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?

The IUPAC name of (1S,5S,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 118866630) is (1S,5S,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.

What is the SMILES notation for (1S,5S,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?

The canonical SMILES for (1S,5S,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is Cc1nc(COc2cnc3c(Nc4cc(F)c(F)c([C@@]5(C)N=C(N)S[C@@]6(C(F)F)C[C@@H]56)c4)nccc3n2)no1.

What is the InChIKey of (1S,5S,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?

The InChIKey is UJTLXAIVCCJWHY-XXEARWCOSA-N. The full InChI is InChI=1S/C24H20F4N8O2S/c1-10-32-16(36-38-10)9-37-17-8-31-19-14(34-17)3-4-30-20(19)33-11-5-12(18(26)13(25)6-11)23(2)15-7-24(15,21(27)28)39-22(29)35-23/h3-6,8,15,21H,7,9H2,1-2H3,(H2,29,35)(H,30,33)/t15-,23+,24-/m0/s1.

What are the key properties of (1S,5S,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?

(1S,5S,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 560.54 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 118866630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).