2-[[8-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluoroanilino]-1,7-naphthyridin-3-yl]oxy]acetonitrile

C24H22F2N6O2S — CID 118866573

IUPAC2-[[8-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluoroanilino]-1,7-naphthyridin-3-yl]oxy]acetonitrile
SMILESCOC[C@]12C[C@H]1[C@@](C)(c1cc(Nc3nccc4cc(OCC#N)cnc34)cc(F)c1F)N=C(N)S2
InChIInChI=1S/C24H22F2N6O2S/c1-23(18-10-24(18,12-33-2)35-22(28)32-23)16-8-14(9-17(25)19(16)26)31-21-20-13(3-5-29-21)7-15(11-30-20)34-6-4-27/h3,5,7-9,11,18H,6,10,12H2,1-2H3,(H2,28,32)(H,29,31)/t18-,23+,24+/m0/s1
InChIKeyXBWHRXGJFIWUJK-NTUVXCKYSA-N
MW496.54 g/mol
LogP4.24
Rot. Bonds7

About 2-[[8-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluoroanilino]-1,7-naphthyridin-3-yl]oxy]acetonitrile

2-[[8-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluoroanilino]-1,7-naphthyridin-3-yl]oxy]acetonitrile (PubChem CID 118866573) has the molecular formula C24H22F2N6O2S and a molecular weight of 496.54 g/mol. Its IUPAC name is 2-[[8-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluoroanilino]-1,7-naphthyridin-3-yl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[8-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluoroanilino]-1,7-naphthyridin-3-yl]oxy]acetonitrile
PubChem CID118866573
Molecular FormulaC24H22F2N6O2S
Molecular Weight496.54 g/mol
Exact Mass496.15
IUPAC Name2-[[8-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluoroanilino]-1,7-naphthyridin-3-yl]oxy]acetonitrile
SMILESCOC[C@]12C[C@H]1[C@@](C)(c1cc(Nc3nccc4cc(OCC#N)cnc34)cc(F)c1F)N=C(N)S2
InChIInChI=1S/C24H22F2N6O2S/c1-23(18-10-24(18,12-33-2)35-22(28)32-23)16-8-14(9-17(25)19(16)26)31-21-20-13(3-5-29-21)7-15(11-30-20)34-6-4-27/h3,5,7-9,11,18H,6,10,12H2,1-2H3,(H2,28,32)(H,29,31)/t18-,23+,24+/m0/s1
InChIKeyXBWHRXGJFIWUJK-NTUVXCKYSA-N
XLogP4.24
TPSA118.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[8-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluoroanilino]-1,7-naphthyridin-3-yl]oxy]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluoroanilino]-1,7-naphthyridin-3-yl]oxy]acetonitrile?
The IUPAC name of 2-[[8-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluoroanilino]-1,7-naphthyridin-3-yl]oxy]acetonitrile (CID 118866573) is 2-[[8-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluoroanilino]-1,7-naphthyridin-3-yl]oxy]acetonitrile.
What is the SMILES notation for 2-[[8-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluoroanilino]-1,7-naphthyridin-3-yl]oxy]acetonitrile?
The canonical SMILES for 2-[[8-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluoroanilino]-1,7-naphthyridin-3-yl]oxy]acetonitrile is COC[C@]12C[C@H]1[C@@](C)(c1cc(Nc3nccc4cc(OCC#N)cnc34)cc(F)c1F)N=C(N)S2.
What is the InChIKey of 2-[[8-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluoroanilino]-1,7-naphthyridin-3-yl]oxy]acetonitrile?
The InChIKey is XBWHRXGJFIWUJK-NTUVXCKYSA-N. The full InChI is InChI=1S/C24H22F2N6O2S/c1-23(18-10-24(18,12-33-2)35-22(28)32-23)16-8-14(9-17(25)19(16)26)31-21-20-13(3-5-29-21)7-15(11-30-20)34-6-4-27/h3,5,7-9,11,18H,6,10,12H2,1-2H3,(H2,28,32)(H,29,31)/t18-,23+,24+/m0/s1.
What are the key properties of 2-[[8-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluoroanilino]-1,7-naphthyridin-3-yl]oxy]acetonitrile?
2-[[8-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluoroanilino]-1,7-naphthyridin-3-yl]oxy]acetonitrile has a molecular weight of 496.54 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluoroanilino]-1,7-naphthyridin-3-yl]oxy]acetonitrile is sourced from PubChem (CID 118866573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).