4-[2-(difluoromethoxy)phenyl]-8-fluoro-2-methylsulfonyl-7-(4-methylsulfonylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole

C25H22F3N3O5S2 — CID 122619837

IUPAC4-[2-(difluoromethoxy)phenyl]-8-fluoro-2-methylsulfonyl-7-(4-methylsulfonylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole
SMILESCS(=O)(=O)c1ccc(-c2cc3c(cc2F)nc2n3C(c3ccccc3OC(F)F)CN(S(C)(=O)=O)C2)cc1
InChIInChI=1S/C25H22F3N3O5S2/c1-37(32,33)16-9-7-15(8-10-16)18-11-21-20(12-19(18)26)29-24-14-30(38(2,34)35)13-22(31(21)24)17-5-3-4-6-23(17)36-25(27)28/h3-12,22,25H,13-14H2,1-2H3
InChIKeyPFGQSQNLIXTIIQ-UHFFFAOYSA-N
MW565.60 g/mol
LogP4.21
Rot. Bonds6

About 4-[2-(difluoromethoxy)phenyl]-8-fluoro-2-methylsulfonyl-7-(4-methylsulfonylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole

4-[2-(difluoromethoxy)phenyl]-8-fluoro-2-methylsulfonyl-7-(4-methylsulfonylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole (PubChem CID 122619837) has the molecular formula C25H22F3N3O5S2 and a molecular weight of 565.60 g/mol. Its IUPAC name is 4-[2-(difluoromethoxy)phenyl]-8-fluoro-2-methylsulfonyl-7-(4-methylsulfonylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole.

Molecular Properties

Compound Name4-[2-(difluoromethoxy)phenyl]-8-fluoro-2-methylsulfonyl-7-(4-methylsulfonylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole
PubChem CID122619837
Molecular FormulaC25H22F3N3O5S2
Molecular Weight565.60 g/mol
Exact Mass565.10
IUPAC Name4-[2-(difluoromethoxy)phenyl]-8-fluoro-2-methylsulfonyl-7-(4-methylsulfonylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole
SMILESCS(=O)(=O)c1ccc(-c2cc3c(cc2F)nc2n3C(c3ccccc3OC(F)F)CN(S(C)(=O)=O)C2)cc1
InChIInChI=1S/C25H22F3N3O5S2/c1-37(32,33)16-9-7-15(8-10-16)18-11-21-20(12-19(18)26)29-24-14-30(38(2,34)35)13-22(31(21)24)17-5-3-4-6-23(17)36-25(27)28/h3-12,22,25H,13-14H2,1-2H3
InChIKeyPFGQSQNLIXTIIQ-UHFFFAOYSA-N
XLogP4.21
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.60
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4R)-4-[2-(difluoromethoxy)phenyl]-8-fluoro-2-methylsulfonyl-7-(4-methylsulfonylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole
CID 122619836
tert-butyl (4S)-4-[2-(difluoromethoxy)phenyl]-8-fluoro-7-(4-methylsulfonylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate
CID 118156439
1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(4-methylsulfonylphenyl)-2,3-dihydro-1H-imidazo[1,2-a]benzimidazole
CID 136962976
(1R)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(4-methylsulfonylphenyl)-2,3-dihydro-1H-imidazo[1,2-a]benzimidazole
CID 136927864
2-[1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(4-methylsulfonylphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]acetic acid
CID 139450324
(1S)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-pyridin-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 134374687
[1-[5-[1-[2-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-4-methylpiperidin-4-yl]methanol
CID 139456336
(3R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one
CID 118153425
1-[2-(difluoromethoxy)phenyl]-7-(4-methylsulfanylphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 139456229
3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
CID 139504113
(1R,3R)-1-[2-(difluoromethoxy)phenyl]-7-[4-(methylsulfonimidoyl)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
CID 134374671
[4-[(1R)-1-[5-chloro-2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]phenyl]-imino-methyl-oxo-λ6-sulfane
CID 162595640

Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethoxy)phenyl]-8-fluoro-2-methylsulfonyl-7-(4-methylsulfonylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole?
The IUPAC name of 4-[2-(difluoromethoxy)phenyl]-8-fluoro-2-methylsulfonyl-7-(4-methylsulfonylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole (CID 122619837) is 4-[2-(difluoromethoxy)phenyl]-8-fluoro-2-methylsulfonyl-7-(4-methylsulfonylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole.
What is the SMILES notation for 4-[2-(difluoromethoxy)phenyl]-8-fluoro-2-methylsulfonyl-7-(4-methylsulfonylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole?
The canonical SMILES for 4-[2-(difluoromethoxy)phenyl]-8-fluoro-2-methylsulfonyl-7-(4-methylsulfonylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole is CS(=O)(=O)c1ccc(-c2cc3c(cc2F)nc2n3C(c3ccccc3OC(F)F)CN(S(C)(=O)=O)C2)cc1.
What is the InChIKey of 4-[2-(difluoromethoxy)phenyl]-8-fluoro-2-methylsulfonyl-7-(4-methylsulfonylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole?
The InChIKey is PFGQSQNLIXTIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O5S2/c1-37(32,33)16-9-7-15(8-10-16)18-11-21-20(12-19(18)26)29-24-14-30(38(2,34)35)13-22(31(21)24)17-5-3-4-6-23(17)36-25(27)28/h3-12,22,25H,13-14H2,1-2H3.
What are the key properties of 4-[2-(difluoromethoxy)phenyl]-8-fluoro-2-methylsulfonyl-7-(4-methylsulfonylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole?
4-[2-(difluoromethoxy)phenyl]-8-fluoro-2-methylsulfonyl-7-(4-methylsulfonylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole has a molecular weight of 565.60 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethoxy)phenyl]-8-fluoro-2-methylsulfonyl-7-(4-methylsulfonylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole is sourced from PubChem (CID 122619837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).