[(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[3-(1,3-oxazol-2-ylmethoxy)-1,7-naphthyridin-8-yl]amino]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol

C24H20F3N7O3S — CID 118866199

IUPAC[(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[3-(1,3-oxazol-2-ylmethoxy)-1,7-naphthyridin-8-yl]amino]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol
SMILESC[C@]1(c2cc(Nc3nccc4cc(OCc5ncco5)cnc34)cnc2F)N=C(N)S[C@]2(CO)[C@H]1C2(F)F
InChIInChI=1S/C24H20F3N7O3S/c1-22(20-23(11-35,24(20,26)27)38-21(28)34-22)15-7-13(8-32-18(15)25)33-19-17-12(2-3-30-19)6-14(9-31-17)37-10-16-29-4-5-36-16/h2-9,20,35H,10-11H2,1H3,(H2,28,34)(H,30,33)/t20-,22+,23+/m0/s1
InChIKeyXAYORRXBDKANGZ-MDNUFGMLSA-N
MW543.53 g/mol
LogP3.75
Rot. Bonds7

About [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[3-(1,3-oxazol-2-ylmethoxy)-1,7-naphthyridin-8-yl]amino]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol

[(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[3-(1,3-oxazol-2-ylmethoxy)-1,7-naphthyridin-8-yl]amino]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol (PubChem CID 118866199) has the molecular formula C24H20F3N7O3S and a molecular weight of 543.53 g/mol. Its IUPAC name is [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[3-(1,3-oxazol-2-ylmethoxy)-1,7-naphthyridin-8-yl]amino]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol.

Molecular Properties

Compound Name[(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[3-(1,3-oxazol-2-ylmethoxy)-1,7-naphthyridin-8-yl]amino]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol
PubChem CID118866199
Molecular FormulaC24H20F3N7O3S
Molecular Weight543.53 g/mol
Exact Mass543.13
IUPAC Name[(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[3-(1,3-oxazol-2-ylmethoxy)-1,7-naphthyridin-8-yl]amino]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol
SMILESC[C@]1(c2cc(Nc3nccc4cc(OCc5ncco5)cnc34)cnc2F)N=C(N)S[C@]2(CO)[C@H]1C2(F)F
InChIInChI=1S/C24H20F3N7O3S/c1-22(20-23(11-35,24(20,26)27)38-21(28)34-22)15-7-13(8-32-18(15)25)33-19-17-12(2-3-30-19)6-14(9-31-17)37-10-16-29-4-5-36-16/h2-9,20,35H,10-11H2,1H3,(H2,28,34)(H,30,33)/t20-,22+,23+/m0/s1
InChIKeyXAYORRXBDKANGZ-MDNUFGMLSA-N
XLogP3.75
TPSA144.57 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.53
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[3-(1,3-oxazol-2-ylmethoxy)-1,7-naphthyridin-8-yl]amino]-3-pyridinyl]-5-methyl-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,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[3-(1,3-oxazol-2-ylmethoxy)-1,7-naphthyridin-8-yl]amino]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol?
The IUPAC name of [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[3-(1,3-oxazol-2-ylmethoxy)-1,7-naphthyridin-8-yl]amino]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol (CID 118866199) is [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[3-(1,3-oxazol-2-ylmethoxy)-1,7-naphthyridin-8-yl]amino]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol.
What is the SMILES notation for [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[3-(1,3-oxazol-2-ylmethoxy)-1,7-naphthyridin-8-yl]amino]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol?
The canonical SMILES for [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[3-(1,3-oxazol-2-ylmethoxy)-1,7-naphthyridin-8-yl]amino]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol is C[C@]1(c2cc(Nc3nccc4cc(OCc5ncco5)cnc34)cnc2F)N=C(N)S[C@]2(CO)[C@H]1C2(F)F.
What is the InChIKey of [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[3-(1,3-oxazol-2-ylmethoxy)-1,7-naphthyridin-8-yl]amino]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol?
The InChIKey is XAYORRXBDKANGZ-MDNUFGMLSA-N. The full InChI is InChI=1S/C24H20F3N7O3S/c1-22(20-23(11-35,24(20,26)27)38-21(28)34-22)15-7-13(8-32-18(15)25)33-19-17-12(2-3-30-19)6-14(9-31-17)37-10-16-29-4-5-36-16/h2-9,20,35H,10-11H2,1H3,(H2,28,34)(H,30,33)/t20-,22+,23+/m0/s1.
What are the key properties of [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[3-(1,3-oxazol-2-ylmethoxy)-1,7-naphthyridin-8-yl]amino]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol?
[(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[3-(1,3-oxazol-2-ylmethoxy)-1,7-naphthyridin-8-yl]amino]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol has a molecular weight of 543.53 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[3-(1,3-oxazol-2-ylmethoxy)-1,7-naphthyridin-8-yl]amino]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol is sourced from PubChem (CID 118866199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).