6-[(1S)-1-[8-fluoro-6-[1-[(3R)-3-[8-fluoro-6-(1-methylimidazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-(5-oxo-1,6-naphthyridin-6-yl)propyl]imidazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-1,6-naphthyridin-5-one

C40H30F2N14O2 — CID 129157590

IUPAC6-[(1S)-1-[8-fluoro-6-[1-[(3R)-3-[8-fluoro-6-(1-methylimidazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-(5-oxo-1,6-naphthyridin-6-yl)propyl]imidazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-1,6-naphthyridin-5-one
SMILESC[C@@H](c1nnc2c(F)cc(-c3cn(CC[C@H](c4nnc5c(F)cc(-c6cn(C)cn6)cn45)n4ccc5ncccc5c4=O)cn3)cn12)n1ccc2ncccc2c1=O
InChIInChI=1S/C40H30F2N14O2/c1-23(53-13-7-30-26(39(53)57)5-3-10-43-30)35-47-48-36-28(41)16-25(17-55(35)36)33-20-52(22-46-33)12-9-34(54-14-8-31-27(40(54)58)6-4-11-44-31)38-50-49-37-29(42)15-24(18-56(37)38)32-19-51(2)21-45-32/h3-8,10-11,13-23,34H,9,12H2,1-2H3/t23-,34+/m0/s1
InChIKeyALVYQRMDELDYFW-OHWKKVTOSA-N
MW776.77 g/mol
LogP5.02
Rot. Bonds9

About 6-[(1S)-1-[8-fluoro-6-[1-[(3R)-3-[8-fluoro-6-(1-methylimidazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-(5-oxo-1,6-naphthyridin-6-yl)propyl]imidazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-1,6-naphthyridin-5-one

6-[(1S)-1-[8-fluoro-6-[1-[(3R)-3-[8-fluoro-6-(1-methylimidazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-(5-oxo-1,6-naphthyridin-6-yl)propyl]imidazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-1,6-naphthyridin-5-one (PubChem CID 129157590) has the molecular formula C40H30F2N14O2 and a molecular weight of 776.77 g/mol. Its IUPAC name is 6-[(1S)-1-[8-fluoro-6-[1-[(3R)-3-[8-fluoro-6-(1-methylimidazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-(5-oxo-1,6-naphthyridin-6-yl)propyl]imidazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-1,6-naphthyridin-5-one.

Molecular Properties

Compound Name6-[(1S)-1-[8-fluoro-6-[1-[(3R)-3-[8-fluoro-6-(1-methylimidazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-(5-oxo-1,6-naphthyridin-6-yl)propyl]imidazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-1,6-naphthyridin-5-one
PubChem CID129157590
Molecular FormulaC40H30F2N14O2
Molecular Weight776.77 g/mol
Exact Mass776.26
IUPAC Name6-[(1S)-1-[8-fluoro-6-[1-[(3R)-3-[8-fluoro-6-(1-methylimidazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-(5-oxo-1,6-naphthyridin-6-yl)propyl]imidazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-1,6-naphthyridin-5-one
SMILESC[C@@H](c1nnc2c(F)cc(-c3cn(CC[C@H](c4nnc5c(F)cc(-c6cn(C)cn6)cn45)n4ccc5ncccc5c4=O)cn3)cn12)n1ccc2ncccc2c1=O
InChIInChI=1S/C40H30F2N14O2/c1-23(53-13-7-30-26(39(53)57)5-3-10-43-30)35-47-48-36-28(41)16-25(17-55(35)36)33-20-52(22-46-33)12-9-34(54-14-8-31-27(40(54)58)6-4-11-44-31)38-50-49-37-29(42)15-24(18-56(37)38)32-19-51(2)21-45-32/h3-8,10-11,13-23,34H,9,12H2,1-2H3/t23-,34+/m0/s1
InChIKeyALVYQRMDELDYFW-OHWKKVTOSA-N
XLogP5.02
TPSA165.80 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.77
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 6-[(1S)-1-[8-fluoro-6-[1-[(3R)-3-[8-fluoro-6-(1-methylimidazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-(5-oxo-1,6-naphthyridin-6-yl)propyl]imidazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-1,6-naphthyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-[8-fluoro-6-[1-[(3R)-3-[8-fluoro-6-(1-methylimidazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-(5-oxo-1,6-naphthyridin-6-yl)propyl]imidazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-1,6-naphthyridin-5-one?
The IUPAC name of 6-[(1S)-1-[8-fluoro-6-[1-[(3R)-3-[8-fluoro-6-(1-methylimidazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-(5-oxo-1,6-naphthyridin-6-yl)propyl]imidazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-1,6-naphthyridin-5-one (CID 129157590) is 6-[(1S)-1-[8-fluoro-6-[1-[(3R)-3-[8-fluoro-6-(1-methylimidazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-(5-oxo-1,6-naphthyridin-6-yl)propyl]imidazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-1,6-naphthyridin-5-one.
What is the SMILES notation for 6-[(1S)-1-[8-fluoro-6-[1-[(3R)-3-[8-fluoro-6-(1-methylimidazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-(5-oxo-1,6-naphthyridin-6-yl)propyl]imidazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-1,6-naphthyridin-5-one?
The canonical SMILES for 6-[(1S)-1-[8-fluoro-6-[1-[(3R)-3-[8-fluoro-6-(1-methylimidazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-(5-oxo-1,6-naphthyridin-6-yl)propyl]imidazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-1,6-naphthyridin-5-one is C[C@@H](c1nnc2c(F)cc(-c3cn(CC[C@H](c4nnc5c(F)cc(-c6cn(C)cn6)cn45)n4ccc5ncccc5c4=O)cn3)cn12)n1ccc2ncccc2c1=O.
What is the InChIKey of 6-[(1S)-1-[8-fluoro-6-[1-[(3R)-3-[8-fluoro-6-(1-methylimidazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-(5-oxo-1,6-naphthyridin-6-yl)propyl]imidazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-1,6-naphthyridin-5-one?
The InChIKey is ALVYQRMDELDYFW-OHWKKVTOSA-N. The full InChI is InChI=1S/C40H30F2N14O2/c1-23(53-13-7-30-26(39(53)57)5-3-10-43-30)35-47-48-36-28(41)16-25(17-55(35)36)33-20-52(22-46-33)12-9-34(54-14-8-31-27(40(54)58)6-4-11-44-31)38-50-49-37-29(42)15-24(18-56(37)38)32-19-51(2)21-45-32/h3-8,10-11,13-23,34H,9,12H2,1-2H3/t23-,34+/m0/s1.
What are the key properties of 6-[(1S)-1-[8-fluoro-6-[1-[(3R)-3-[8-fluoro-6-(1-methylimidazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-(5-oxo-1,6-naphthyridin-6-yl)propyl]imidazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-1,6-naphthyridin-5-one?
6-[(1S)-1-[8-fluoro-6-[1-[(3R)-3-[8-fluoro-6-(1-methylimidazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-(5-oxo-1,6-naphthyridin-6-yl)propyl]imidazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-1,6-naphthyridin-5-one has a molecular weight of 776.77 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-[8-fluoro-6-[1-[(3R)-3-[8-fluoro-6-(1-methylimidazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-(5-oxo-1,6-naphthyridin-6-yl)propyl]imidazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-1,6-naphthyridin-5-one is sourced from PubChem (CID 129157590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).