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

C20H18F3N5O4S2 — CID 129100040

IUPAC3,6-bis(ethylsulfonyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,8-naphthyridine
SMILESCCS(=O)(=O)c1cnc2nc(-c3nc4cc(C(F)(F)F)ncc4n3C)c(S(=O)(=O)CC)cc2c1
InChIInChI=1S/C20H18F3N5O4S2/c1-4-33(29,30)12-6-11-7-15(34(31,32)5-2)17(27-18(11)25-9-12)19-26-13-8-16(20(21,22)23)24-10-14(13)28(19)3/h6-10H,4-5H2,1-3H3
InChIKeyACGJRYKLSRYPPO-UHFFFAOYSA-N
MW513.52 g/mol
LogP3.18
Rot. Bonds5

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

3,6-bis(ethylsulfonyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,8-naphthyridine (PubChem CID 129100040) has the molecular formula C20H18F3N5O4S2 and a molecular weight of 513.52 g/mol. Its IUPAC name is 3,6-bis(ethylsulfonyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,8-naphthyridine.

Molecular Properties

Compound Name3,6-bis(ethylsulfonyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,8-naphthyridine
PubChem CID129100040
Molecular FormulaC20H18F3N5O4S2
Molecular Weight513.52 g/mol
Exact Mass513.08
IUPAC Name3,6-bis(ethylsulfonyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,8-naphthyridine
SMILESCCS(=O)(=O)c1cnc2nc(-c3nc4cc(C(F)(F)F)ncc4n3C)c(S(=O)(=O)CC)cc2c1
InChIInChI=1S/C20H18F3N5O4S2/c1-4-33(29,30)12-6-11-7-15(34(31,32)5-2)17(27-18(11)25-9-12)19-26-13-8-16(20(21,22)23)24-10-14(13)28(19)3/h6-10H,4-5H2,1-3H3
InChIKeyACGJRYKLSRYPPO-UHFFFAOYSA-N
XLogP3.18
TPSA124.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(ethylsulfonyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,8-naphthyridine?
The IUPAC name of 3,6-bis(ethylsulfonyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,8-naphthyridine (CID 129100040) is 3,6-bis(ethylsulfonyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,8-naphthyridine.
What is the SMILES notation for 3,6-bis(ethylsulfonyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,8-naphthyridine?
The canonical SMILES for 3,6-bis(ethylsulfonyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,8-naphthyridine is CCS(=O)(=O)c1cnc2nc(-c3nc4cc(C(F)(F)F)ncc4n3C)c(S(=O)(=O)CC)cc2c1.
What is the InChIKey of 3,6-bis(ethylsulfonyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,8-naphthyridine?
The InChIKey is ACGJRYKLSRYPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O4S2/c1-4-33(29,30)12-6-11-7-15(34(31,32)5-2)17(27-18(11)25-9-12)19-26-13-8-16(20(21,22)23)24-10-14(13)28(19)3/h6-10H,4-5H2,1-3H3.
What are the key properties of 3,6-bis(ethylsulfonyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,8-naphthyridine?
3,6-bis(ethylsulfonyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,8-naphthyridine has a molecular weight of 513.52 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(ethylsulfonyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,8-naphthyridine is sourced from PubChem (CID 129100040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).