8-ethylsulfonyl-3-[[2-(4-ethylsulfonylisoquinolin-3-yl)-6-(trifluoromethyl)imidazo[4,5-c]pyridin-3-yl]methyl]-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-1,6-naphthyridine

C37H27F6N9O4S2 — CID 129100091

IUPAC8-ethylsulfonyl-3-[[2-(4-ethylsulfonylisoquinolin-3-yl)-6-(trifluoromethyl)imidazo[4,5-c]pyridin-3-yl]methyl]-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-1,6-naphthyridine
SMILESCCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)ncc3n2Cc2cnc3c(S(=O)(=O)CC)c(-c4nc5cc(C(F)(F)F)cnc5n4C)ncc3c2)ncc2ccccc12
InChIInChI=1S/C37H27F6N9O4S2/c1-4-57(53,54)31-23-9-7-6-8-20(23)14-46-29(31)35-49-24-12-27(37(41,42)43)44-17-26(24)52(35)18-19-10-21-15-47-30(32(28(21)45-13-19)58(55,56)5-2)34-50-25-11-22(36(38,39)40)16-48-33(25)51(34)3/h6-17H,4-5,18H2,1-3H3
InChIKeyHZIQRTOGHUDQNA-UHFFFAOYSA-N
MW839.80 g/mol
LogP7.21
Rot. Bonds8

About 8-ethylsulfonyl-3-[[2-(4-ethylsulfonylisoquinolin-3-yl)-6-(trifluoromethyl)imidazo[4,5-c]pyridin-3-yl]methyl]-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-1,6-naphthyridine

8-ethylsulfonyl-3-[[2-(4-ethylsulfonylisoquinolin-3-yl)-6-(trifluoromethyl)imidazo[4,5-c]pyridin-3-yl]methyl]-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-1,6-naphthyridine (PubChem CID 129100091) has the molecular formula C37H27F6N9O4S2 and a molecular weight of 839.80 g/mol. Its IUPAC name is 8-ethylsulfonyl-3-[[2-(4-ethylsulfonylisoquinolin-3-yl)-6-(trifluoromethyl)imidazo[4,5-c]pyridin-3-yl]methyl]-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-1,6-naphthyridine.

Molecular Properties

Compound Name8-ethylsulfonyl-3-[[2-(4-ethylsulfonylisoquinolin-3-yl)-6-(trifluoromethyl)imidazo[4,5-c]pyridin-3-yl]methyl]-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-1,6-naphthyridine
PubChem CID129100091
Molecular FormulaC37H27F6N9O4S2
Molecular Weight839.80 g/mol
Exact Mass839.15
IUPAC Name8-ethylsulfonyl-3-[[2-(4-ethylsulfonylisoquinolin-3-yl)-6-(trifluoromethyl)imidazo[4,5-c]pyridin-3-yl]methyl]-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-1,6-naphthyridine
SMILESCCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)ncc3n2Cc2cnc3c(S(=O)(=O)CC)c(-c4nc5cc(C(F)(F)F)cnc5n4C)ncc3c2)ncc2ccccc12
InChIInChI=1S/C37H27F6N9O4S2/c1-4-57(53,54)31-23-9-7-6-8-20(23)14-46-29(31)35-49-24-12-27(37(41,42)43)44-17-26(24)52(35)18-19-10-21-15-47-30(32(28(21)45-13-19)58(55,56)5-2)34-50-25-11-22(36(38,39)40)16-48-33(25)51(34)3/h6-17H,4-5,18H2,1-3H3
InChIKeyHZIQRTOGHUDQNA-UHFFFAOYSA-N
XLogP7.21
TPSA168.37 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.80
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 8-ethylsulfonyl-3-[[2-(4-ethylsulfonylisoquinolin-3-yl)-6-(trifluoromethyl)imidazo[4,5-c]pyridin-3-yl]methyl]-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-1,6-naphthyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-ethylsulfonyl-3-[[2-(4-ethylsulfonylisoquinolin-3-yl)-6-(trifluoromethyl)imidazo[4,5-c]pyridin-3-yl]methyl]-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-1,6-naphthyridine?
The IUPAC name of 8-ethylsulfonyl-3-[[2-(4-ethylsulfonylisoquinolin-3-yl)-6-(trifluoromethyl)imidazo[4,5-c]pyridin-3-yl]methyl]-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-1,6-naphthyridine (CID 129100091) is 8-ethylsulfonyl-3-[[2-(4-ethylsulfonylisoquinolin-3-yl)-6-(trifluoromethyl)imidazo[4,5-c]pyridin-3-yl]methyl]-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-1,6-naphthyridine.
What is the SMILES notation for 8-ethylsulfonyl-3-[[2-(4-ethylsulfonylisoquinolin-3-yl)-6-(trifluoromethyl)imidazo[4,5-c]pyridin-3-yl]methyl]-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-1,6-naphthyridine?
The canonical SMILES for 8-ethylsulfonyl-3-[[2-(4-ethylsulfonylisoquinolin-3-yl)-6-(trifluoromethyl)imidazo[4,5-c]pyridin-3-yl]methyl]-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-1,6-naphthyridine is CCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)ncc3n2Cc2cnc3c(S(=O)(=O)CC)c(-c4nc5cc(C(F)(F)F)cnc5n4C)ncc3c2)ncc2ccccc12.
What is the InChIKey of 8-ethylsulfonyl-3-[[2-(4-ethylsulfonylisoquinolin-3-yl)-6-(trifluoromethyl)imidazo[4,5-c]pyridin-3-yl]methyl]-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-1,6-naphthyridine?
The InChIKey is HZIQRTOGHUDQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27F6N9O4S2/c1-4-57(53,54)31-23-9-7-6-8-20(23)14-46-29(31)35-49-24-12-27(37(41,42)43)44-17-26(24)52(35)18-19-10-21-15-47-30(32(28(21)45-13-19)58(55,56)5-2)34-50-25-11-22(36(38,39)40)16-48-33(25)51(34)3/h6-17H,4-5,18H2,1-3H3.
What are the key properties of 8-ethylsulfonyl-3-[[2-(4-ethylsulfonylisoquinolin-3-yl)-6-(trifluoromethyl)imidazo[4,5-c]pyridin-3-yl]methyl]-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-1,6-naphthyridine?
8-ethylsulfonyl-3-[[2-(4-ethylsulfonylisoquinolin-3-yl)-6-(trifluoromethyl)imidazo[4,5-c]pyridin-3-yl]methyl]-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-1,6-naphthyridine has a molecular weight of 839.80 g/mol, XLogP of 7.21, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethylsulfonyl-3-[[2-(4-ethylsulfonylisoquinolin-3-yl)-6-(trifluoromethyl)imidazo[4,5-c]pyridin-3-yl]methyl]-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-1,6-naphthyridine is sourced from PubChem (CID 129100091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).