[(1S,5S)-3-amino-5-[2,3-difluoro-5-[(5-fluoro-3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol

C23H22F3N5O2S — CID 126488434

IUPAC[(1S,5S)-3-amino-5-[2,3-difluoro-5-[(5-fluoro-3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol
SMILESCOc1cnc2c(Nc3cc(F)c(F)c([C@@]4(C)N=C(N)S[C@@]5(CO)C(C)C54)c3)ncc(F)c2c1
InChIInChI=1S/C23H22F3N5O2S/c1-10-19-22(2,31-21(27)34-23(10,19)9-32)14-4-11(5-15(24)17(14)26)30-20-18-13(16(25)8-29-20)6-12(33-3)7-28-18/h4-8,10,19,32H,9H2,1-3H3,(H2,27,31)(H,29,30)/t10?,19?,22-,23+/m1/s1
InChIKeyVERKZPZJNGUVQL-SKFWVKESSA-N
MW489.52 g/mol
LogP4.07
Rot. Bonds5

About [(1S,5S)-3-amino-5-[2,3-difluoro-5-[(5-fluoro-3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol

[(1S,5S)-3-amino-5-[2,3-difluoro-5-[(5-fluoro-3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol (PubChem CID 126488434) has the molecular formula C23H22F3N5O2S and a molecular weight of 489.52 g/mol. Its IUPAC name is [(1S,5S)-3-amino-5-[2,3-difluoro-5-[(5-fluoro-3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol.

Molecular Properties

Compound Name[(1S,5S)-3-amino-5-[2,3-difluoro-5-[(5-fluoro-3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol
PubChem CID126488434
Molecular FormulaC23H22F3N5O2S
Molecular Weight489.52 g/mol
Exact Mass489.14
IUPAC Name[(1S,5S)-3-amino-5-[2,3-difluoro-5-[(5-fluoro-3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol
SMILESCOc1cnc2c(Nc3cc(F)c(F)c([C@@]4(C)N=C(N)S[C@@]5(CO)C(C)C54)c3)ncc(F)c2c1
InChIInChI=1S/C23H22F3N5O2S/c1-10-19-22(2,31-21(27)34-23(10,19)9-32)14-4-11(5-15(24)17(14)26)30-20-18-13(16(25)8-29-20)6-12(33-3)7-28-18/h4-8,10,19,32H,9H2,1-3H3,(H2,27,31)(H,29,30)/t10?,19?,22-,23+/m1/s1
InChIKeyVERKZPZJNGUVQL-SKFWVKESSA-N
XLogP4.07
TPSA105.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(1S,5S)-3-amino-5-[2,3-difluoro-5-[(5-fluoro-3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-3-amino-5-[2,3-difluoro-5-[(5-fluoro-3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol?
The IUPAC name of [(1S,5S)-3-amino-5-[2,3-difluoro-5-[(5-fluoro-3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol (CID 126488434) is [(1S,5S)-3-amino-5-[2,3-difluoro-5-[(5-fluoro-3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol.
What is the SMILES notation for [(1S,5S)-3-amino-5-[2,3-difluoro-5-[(5-fluoro-3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol?
The canonical SMILES for [(1S,5S)-3-amino-5-[2,3-difluoro-5-[(5-fluoro-3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol is COc1cnc2c(Nc3cc(F)c(F)c([C@@]4(C)N=C(N)S[C@@]5(CO)C(C)C54)c3)ncc(F)c2c1.
What is the InChIKey of [(1S,5S)-3-amino-5-[2,3-difluoro-5-[(5-fluoro-3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol?
The InChIKey is VERKZPZJNGUVQL-SKFWVKESSA-N. The full InChI is InChI=1S/C23H22F3N5O2S/c1-10-19-22(2,31-21(27)34-23(10,19)9-32)14-4-11(5-15(24)17(14)26)30-20-18-13(16(25)8-29-20)6-12(33-3)7-28-18/h4-8,10,19,32H,9H2,1-3H3,(H2,27,31)(H,29,30)/t10?,19?,22-,23+/m1/s1.
What are the key properties of [(1S,5S)-3-amino-5-[2,3-difluoro-5-[(5-fluoro-3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol?
[(1S,5S)-3-amino-5-[2,3-difluoro-5-[(5-fluoro-3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol has a molecular weight of 489.52 g/mol, XLogP of 4.07, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-3-amino-5-[2,3-difluoro-5-[(5-fluoro-3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol is sourced from PubChem (CID 126488434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).