1-[6-[4-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione

C39H40F4N8O4 — CID 163650878

IUPAC1-[6-[4-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(F)c1CN1CCC(C2CCN(c3ccc4c(N5CCC(=O)NC5=O)n[nH]c4c3C(F)(F)F)CC2)CC1
InChIInChI=1S/C39H40F4N8O4/c1-48-20-28(25-5-11-44-19-27(25)37(48)53)24-17-30(40)29(32(18-24)55-2)21-49-12-6-22(7-13-49)23-8-14-50(15-9-23)31-4-3-26-35(34(31)39(41,42)43)46-47-36(26)51-16-10-33(52)45-38(51)54/h3-5,11,17-20,22-23H,6-10,12-16,21H2,1-2H3,(H,46,47)(H,45,52,54)
InChIKeyIMCZTIFCMLRTHT-UHFFFAOYSA-N
MW760.79 g/mol
LogP6.22
Rot. Bonds7

About 1-[6-[4-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione

1-[6-[4-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 163650878) has the molecular formula C39H40F4N8O4 and a molecular weight of 760.79 g/mol. Its IUPAC name is 1-[6-[4-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[6-[4-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione
PubChem CID163650878
Molecular FormulaC39H40F4N8O4
Molecular Weight760.79 g/mol
Exact Mass760.31
IUPAC Name1-[6-[4-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(F)c1CN1CCC(C2CCN(c3ccc4c(N5CCC(=O)NC5=O)n[nH]c4c3C(F)(F)F)CC2)CC1
InChIInChI=1S/C39H40F4N8O4/c1-48-20-28(25-5-11-44-19-27(25)37(48)53)24-17-30(40)29(32(18-24)55-2)21-49-12-6-22(7-13-49)23-8-14-50(15-9-23)31-4-3-26-35(34(31)39(41,42)43)46-47-36(26)51-16-10-33(52)45-38(51)54/h3-5,11,17-20,22-23H,6-10,12-16,21H2,1-2H3,(H,46,47)(H,45,52,54)
InChIKeyIMCZTIFCMLRTHT-UHFFFAOYSA-N
XLogP6.22
TPSA128.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.79
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[6-[4-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-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-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[6-[4-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione (CID 163650878) is 1-[6-[4-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[6-[4-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[6-[4-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(F)c1CN1CCC(C2CCN(c3ccc4c(N5CCC(=O)NC5=O)n[nH]c4c3C(F)(F)F)CC2)CC1.
What is the InChIKey of 1-[6-[4-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?
The InChIKey is IMCZTIFCMLRTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F4N8O4/c1-48-20-28(25-5-11-44-19-27(25)37(48)53)24-17-30(40)29(32(18-24)55-2)21-49-12-6-22(7-13-49)23-8-14-50(15-9-23)31-4-3-26-35(34(31)39(41,42)43)46-47-36(26)51-16-10-33(52)45-38(51)54/h3-5,11,17-20,22-23H,6-10,12-16,21H2,1-2H3,(H,46,47)(H,45,52,54).
What are the key properties of 1-[6-[4-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?
1-[6-[4-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 760.79 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 163650878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).