N-[3-[(1S,5S)-3-amino-1-(difluoromethyl)-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide

C24H22F4N6O3S — CID 126488226

IUPACN-[3-[(1S,5S)-3-amino-1-(difluoromethyl)-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide
SMILESCc1nc(OCc2ncco2)cnc1C(=O)Nc1cc(F)c(F)c([C@@]2(C)N=C(N)S[C@@]3(C(F)F)C(C)C32)c1
InChIInChI=1S/C24H22F4N6O3S/c1-10-19-23(3,34-22(29)38-24(10,19)21(27)28)13-6-12(7-14(25)17(13)26)33-20(35)18-11(2)32-15(8-31-18)37-9-16-30-4-5-36-16/h4-8,10,19,21H,9H2,1-3H3,(H2,29,34)(H,33,35)/t10?,19?,23-,24+/m1/s1
InChIKeyCYYXFADLAVKLHV-GIIRNZBCSA-N
MW550.54 g/mol
LogP4.43
Rot. Bonds7

About N-[3-[(1S,5S)-3-amino-1-(difluoromethyl)-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide

N-[3-[(1S,5S)-3-amino-1-(difluoromethyl)-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide (PubChem CID 126488226) has the molecular formula C24H22F4N6O3S and a molecular weight of 550.54 g/mol. Its IUPAC name is N-[3-[(1S,5S)-3-amino-1-(difluoromethyl)-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(1S,5S)-3-amino-1-(difluoromethyl)-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide
PubChem CID126488226
Molecular FormulaC24H22F4N6O3S
Molecular Weight550.54 g/mol
Exact Mass550.14
IUPAC NameN-[3-[(1S,5S)-3-amino-1-(difluoromethyl)-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide
SMILESCc1nc(OCc2ncco2)cnc1C(=O)Nc1cc(F)c(F)c([C@@]2(C)N=C(N)S[C@@]3(C(F)F)C(C)C32)c1
InChIInChI=1S/C24H22F4N6O3S/c1-10-19-23(3,34-22(29)38-24(10,19)21(27)28)13-6-12(7-14(25)17(13)26)33-20(35)18-11(2)32-15(8-31-18)37-9-16-30-4-5-36-16/h4-8,10,19,21H,9H2,1-3H3,(H2,29,34)(H,33,35)/t10?,19?,23-,24+/m1/s1
InChIKeyCYYXFADLAVKLHV-GIIRNZBCSA-N
XLogP4.43
TPSA128.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.54
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-[(1S,5S)-3-amino-1-(difluoromethyl)-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S,5S)-3-amino-1-(difluoromethyl)-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide?
The IUPAC name of N-[3-[(1S,5S)-3-amino-1-(difluoromethyl)-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide (CID 126488226) is N-[3-[(1S,5S)-3-amino-1-(difluoromethyl)-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[(1S,5S)-3-amino-1-(difluoromethyl)-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide?
The canonical SMILES for N-[3-[(1S,5S)-3-amino-1-(difluoromethyl)-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide is Cc1nc(OCc2ncco2)cnc1C(=O)Nc1cc(F)c(F)c([C@@]2(C)N=C(N)S[C@@]3(C(F)F)C(C)C32)c1.
What is the InChIKey of N-[3-[(1S,5S)-3-amino-1-(difluoromethyl)-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide?
The InChIKey is CYYXFADLAVKLHV-GIIRNZBCSA-N. The full InChI is InChI=1S/C24H22F4N6O3S/c1-10-19-23(3,34-22(29)38-24(10,19)21(27)28)13-6-12(7-14(25)17(13)26)33-20(35)18-11(2)32-15(8-31-18)37-9-16-30-4-5-36-16/h4-8,10,19,21H,9H2,1-3H3,(H2,29,34)(H,33,35)/t10?,19?,23-,24+/m1/s1.
What are the key properties of N-[3-[(1S,5S)-3-amino-1-(difluoromethyl)-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide?
N-[3-[(1S,5S)-3-amino-1-(difluoromethyl)-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide has a molecular weight of 550.54 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S,5S)-3-amino-1-(difluoromethyl)-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide is sourced from PubChem (CID 126488226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).