(1S,5R,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[[2-[(2-methyl-1,3-oxazol-4-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

C25H21F4N7O2S — CID 118866392

About (1S,5R,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[[2-[(2-methyl-1,3-oxazol-4-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,5R,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[[2-[(2-methyl-1,3-oxazol-4-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 118866392) has the molecular formula C25H21F4N7O2S and a molecular weight of 559.55 g/mol. Its IUPAC name is (1S,5R,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[[2-[(2-methyl-1,3-oxazol-4-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,5R,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[[2-[(2-methyl-1,3-oxazol-4-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: 118866392
• Molecular Formula: C25H21F4N7O2S
• Molecular Weight: 559.55 g/mol
• Exact Mass: 559.14
• IUPAC Name: (1S,5R,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[[2-[(2-methyl-1,3-oxazol-4-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)co1
• InChI: InChI=1S/C25H21F4N7O2S/c1-11-33-13(9-37-11)10-38-18-8-32-20-16(35-18)3-4-31-21(20)34-12-5-14(19(27)15(26)6-12)24(2)17-7-25(17,22(28)29)39-23(30)36-24/h3-6,8-9,17,22H,7,10H2,1-2H3,(H2,30,36)(H,31,34)/t17-,24-,25-/m0/s1
• InChIKey: YLESXSQSEULVIB-HDBFHEOPSA-N
• XLogP: 5.22
• TPSA: 124.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.55
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[[2-[(2-methyl-1,3-oxazol-4-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,5R,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[[2-[(2-methyl-1,3-oxazol-4-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 118866392) is (1S,5R,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[[2-[(2-methyl-1,3-oxazol-4-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,5R,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[[2-[(2-methyl-1,3-oxazol-4-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,5R,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[[2-[(2-methyl-1,3-oxazol-4-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)co1.

What is the InChIKey of (1S,5R,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[[2-[(2-methyl-1,3-oxazol-4-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 YLESXSQSEULVIB-HDBFHEOPSA-N. The full InChI is InChI=1S/C25H21F4N7O2S/c1-11-33-13(9-37-11)10-38-18-8-32-20-16(35-18)3-4-31-21(20)34-12-5-14(19(27)15(26)6-12)24(2)17-7-25(17,22(28)29)39-23(30)36-24/h3-6,8-9,17,22H,7,10H2,1-2H3,(H2,30,36)(H,31,34)/t17-,24-,25-/m0/s1.

What are the key properties of (1S,5R,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[[2-[(2-methyl-1,3-oxazol-4-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,5R,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[[2-[(2-methyl-1,3-oxazol-4-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 559.55 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[[2-[(2-methyl-1,3-oxazol-4-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 118866392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).