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

C40H41F4N9O5 — CID 163799406

IUPAC1-[6-[4-[2-[4-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(F)c1CN1CCN(C(=O)CC2CCN(c3ccc4c(N5CCC(=O)NC5=O)n[nH]c4c3C(F)(F)F)CC2)CC1
InChIInChI=1S/C40H41F4N9O5/c1-49-21-28(25-5-9-45-20-27(25)38(49)56)24-18-30(41)29(32(19-24)58-2)22-50-13-15-52(16-14-50)34(55)17-23-6-10-51(11-7-23)31-4-3-26-36(35(31)40(42,43)44)47-48-37(26)53-12-8-33(54)46-39(53)57/h3-5,9,18-21,23H,6-8,10-17,22H2,1-2H3,(H,47,48)(H,46,54,57)
InChIKeyNDRJOONUNFTCFC-UHFFFAOYSA-N
MW803.82 g/mol
LogP5.04
Rot. Bonds8

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

1-[6-[4-[2-[4-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 163799406) has the molecular formula C40H41F4N9O5 and a molecular weight of 803.82 g/mol. Its IUPAC name is 1-[6-[4-[2-[4-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[6-[4-[2-[4-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione
PubChem CID163799406
Molecular FormulaC40H41F4N9O5
Molecular Weight803.82 g/mol
Exact Mass803.32
IUPAC Name1-[6-[4-[2-[4-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(F)c1CN1CCN(C(=O)CC2CCN(c3ccc4c(N5CCC(=O)NC5=O)n[nH]c4c3C(F)(F)F)CC2)CC1
InChIInChI=1S/C40H41F4N9O5/c1-49-21-28(25-5-9-45-20-27(25)38(49)56)24-18-30(41)29(32(19-24)58-2)22-50-13-15-52(16-14-50)34(55)17-23-6-10-51(11-7-23)31-4-3-26-36(35(31)40(42,43)44)47-48-37(26)53-12-8-33(54)46-39(53)57/h3-5,9,18-21,23H,6-8,10-17,22H2,1-2H3,(H,47,48)(H,46,54,57)
InChIKeyNDRJOONUNFTCFC-UHFFFAOYSA-N
XLogP5.04
TPSA149.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.82
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[6-[4-[2-[4-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]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-[2-[4-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[6-[4-[2-[4-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione (CID 163799406) is 1-[6-[4-[2-[4-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[6-[4-[2-[4-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[6-[4-[2-[4-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(F)c1CN1CCN(C(=O)CC2CCN(c3ccc4c(N5CCC(=O)NC5=O)n[nH]c4c3C(F)(F)F)CC2)CC1.
What is the InChIKey of 1-[6-[4-[2-[4-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?
The InChIKey is NDRJOONUNFTCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41F4N9O5/c1-49-21-28(25-5-9-45-20-27(25)38(49)56)24-18-30(41)29(32(19-24)58-2)22-50-13-15-52(16-14-50)34(55)17-23-6-10-51(11-7-23)31-4-3-26-36(35(31)40(42,43)44)47-48-37(26)53-12-8-33(54)46-39(53)57/h3-5,9,18-21,23H,6-8,10-17,22H2,1-2H3,(H,47,48)(H,46,54,57).
What are the key properties of 1-[6-[4-[2-[4-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?
1-[6-[4-[2-[4-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 803.82 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[2-[4-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 163799406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).