1-[6-[4-[4-[5-[(2R)-2-[5-fluoro-2-(triazol-2-yl)phenyl]-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]piperazin-1-yl]piperidin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

C39H40FN13O3S — CID 171094053

IUPAC1-[6-[4-[4-[5-[(2R)-2-[5-fluoro-2-(triazol-2-yl)phenyl]-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]piperazin-1-yl]piperidin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCc1nc(N2CCN(C3CCN(c4ccc5c(N6CCC(=O)NC6=O)nn(C)c5c4)CC3)CC2)sc1-c1cnc2c(c1)O[C@H](c1cc(F)ccc1-n1nccn1)N2
InChIInChI=1S/C39H40FN13O3S/c1-23-34(24-19-32-35(41-22-24)46-37(56-32)29-20-25(40)3-6-30(29)53-42-10-11-43-53)57-39(44-23)51-17-15-50(16-18-51)26-7-12-49(13-8-26)27-4-5-28-31(21-27)48(2)47-36(28)52-14-9-33(54)45-38(52)55/h3-6,10-11,19-22,26,37H,7-9,12-18H2,1-2H3,(H,41,46)(H,45,54,55)/t37-/m1/s1
InChIKeyLICYNYVXYDBTNI-DIPNUNPCSA-N
MW789.90 g/mol
LogP4.86
Rot. Bonds7

About 1-[6-[4-[4-[5-[(2R)-2-[5-fluoro-2-(triazol-2-yl)phenyl]-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]piperazin-1-yl]piperidin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

1-[6-[4-[4-[5-[(2R)-2-[5-fluoro-2-(triazol-2-yl)phenyl]-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]piperazin-1-yl]piperidin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 171094053) has the molecular formula C39H40FN13O3S and a molecular weight of 789.90 g/mol. Its IUPAC name is 1-[6-[4-[4-[5-[(2R)-2-[5-fluoro-2-(triazol-2-yl)phenyl]-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]piperazin-1-yl]piperidin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[6-[4-[4-[5-[(2R)-2-[5-fluoro-2-(triazol-2-yl)phenyl]-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]piperazin-1-yl]piperidin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
PubChem CID171094053
Molecular FormulaC39H40FN13O3S
Molecular Weight789.90 g/mol
Exact Mass789.31
IUPAC Name1-[6-[4-[4-[5-[(2R)-2-[5-fluoro-2-(triazol-2-yl)phenyl]-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]piperazin-1-yl]piperidin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCc1nc(N2CCN(C3CCN(c4ccc5c(N6CCC(=O)NC6=O)nn(C)c5c4)CC3)CC2)sc1-c1cnc2c(c1)O[C@H](c1cc(F)ccc1-n1nccn1)N2
InChIInChI=1S/C39H40FN13O3S/c1-23-34(24-19-32-35(41-22-24)46-37(56-32)29-20-25(40)3-6-30(29)53-42-10-11-43-53)57-39(44-23)51-17-15-50(16-18-51)26-7-12-49(13-8-26)27-4-5-28-31(21-27)48(2)47-36(28)52-14-9-33(54)45-38(52)55/h3-6,10-11,19-22,26,37H,7-9,12-18H2,1-2H3,(H,41,46)(H,45,54,55)/t37-/m1/s1
InChIKeyLICYNYVXYDBTNI-DIPNUNPCSA-N
XLogP4.86
TPSA154.70 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.90
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 1-[6-[4-[4-[5-[(2R)-2-[5-fluoro-2-(triazol-2-yl)phenyl]-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]piperazin-1-yl]piperidin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[4-[5-[(2R)-2-[5-fluoro-2-(triazol-2-yl)phenyl]-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]piperazin-1-yl]piperidin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[6-[4-[4-[5-[(2R)-2-[5-fluoro-2-(triazol-2-yl)phenyl]-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]piperazin-1-yl]piperidin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (CID 171094053) is 1-[6-[4-[4-[5-[(2R)-2-[5-fluoro-2-(triazol-2-yl)phenyl]-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]piperazin-1-yl]piperidin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[6-[4-[4-[5-[(2R)-2-[5-fluoro-2-(triazol-2-yl)phenyl]-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]piperazin-1-yl]piperidin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[6-[4-[4-[5-[(2R)-2-[5-fluoro-2-(triazol-2-yl)phenyl]-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]piperazin-1-yl]piperidin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is Cc1nc(N2CCN(C3CCN(c4ccc5c(N6CCC(=O)NC6=O)nn(C)c5c4)CC3)CC2)sc1-c1cnc2c(c1)O[C@H](c1cc(F)ccc1-n1nccn1)N2.
What is the InChIKey of 1-[6-[4-[4-[5-[(2R)-2-[5-fluoro-2-(triazol-2-yl)phenyl]-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]piperazin-1-yl]piperidin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
The InChIKey is LICYNYVXYDBTNI-DIPNUNPCSA-N. The full InChI is InChI=1S/C39H40FN13O3S/c1-23-34(24-19-32-35(41-22-24)46-37(56-32)29-20-25(40)3-6-30(29)53-42-10-11-43-53)57-39(44-23)51-17-15-50(16-18-51)26-7-12-49(13-8-26)27-4-5-28-31(21-27)48(2)47-36(28)52-14-9-33(54)45-38(52)55/h3-6,10-11,19-22,26,37H,7-9,12-18H2,1-2H3,(H,41,46)(H,45,54,55)/t37-/m1/s1.
What are the key properties of 1-[6-[4-[4-[5-[(2R)-2-[5-fluoro-2-(triazol-2-yl)phenyl]-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]piperazin-1-yl]piperidin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
1-[6-[4-[4-[5-[(2R)-2-[5-fluoro-2-(triazol-2-yl)phenyl]-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]piperazin-1-yl]piperidin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 789.90 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[4-[5-[(2R)-2-[5-fluoro-2-(triazol-2-yl)phenyl]-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]piperazin-1-yl]piperidin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171094053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).