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

C29H28F3N3O5S — CID 118156439

IUPACtert-butyl (4S)-4-[2-(difluoromethoxy)phenyl]-8-fluoro-7-(4-methylsulfonylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc3cc(F)c(-c4ccc(S(C)(=O)=O)cc4)cc3n2[C@@H](c2ccccc2OC(F)F)C1
InChIInChI=1S/C29H28F3N3O5S/c1-29(2,3)40-28(36)34-15-24(19-7-5-6-8-25(19)39-27(31)32)35-23-13-20(21(30)14-22(23)33-26(35)16-34)17-9-11-18(12-10-17)41(4,37)38/h5-14,24,27H,15-16H2,1-4H3/t24-/m1/s1
InChIKeyYKISOVDSZZIONP-XMMPIXPASA-N
MW587.62 g/mol
LogP6.19
Rot. Bonds5

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

tert-butyl (4S)-4-[2-(difluoromethoxy)phenyl]-8-fluoro-7-(4-methylsulfonylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate (PubChem CID 118156439) has the molecular formula C29H28F3N3O5S and a molecular weight of 587.62 g/mol. Its IUPAC name is tert-butyl (4S)-4-[2-(difluoromethoxy)phenyl]-8-fluoro-7-(4-methylsulfonylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[2-(difluoromethoxy)phenyl]-8-fluoro-7-(4-methylsulfonylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate
PubChem CID118156439
Molecular FormulaC29H28F3N3O5S
Molecular Weight587.62 g/mol
Exact Mass587.17
IUPAC Nametert-butyl (4S)-4-[2-(difluoromethoxy)phenyl]-8-fluoro-7-(4-methylsulfonylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc3cc(F)c(-c4ccc(S(C)(=O)=O)cc4)cc3n2[C@@H](c2ccccc2OC(F)F)C1
InChIInChI=1S/C29H28F3N3O5S/c1-29(2,3)40-28(36)34-15-24(19-7-5-6-8-25(19)39-27(31)32)35-23-13-20(21(30)14-22(23)33-26(35)16-34)17-9-11-18(12-10-17)41(4,37)38/h5-14,24,27H,15-16H2,1-4H3/t24-/m1/s1
InChIKeyYKISOVDSZZIONP-XMMPIXPASA-N
XLogP6.19
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.62
LogP ≤ 56.19
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
4-[2-(difluoromethoxy)phenyl]-8-fluoro-2-methylsulfonyl-7-(4-methylsulfonylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole
CID 122619837
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
(3R,6S)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-12-(4-methylsulfonylphenyl)-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol
CID 118152416
(1R,3R)-1-[2-(difluoromethoxy)phenyl]-7-[4-(methylsulfonimidoyl)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
CID 134374671

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[2-(difluoromethoxy)phenyl]-8-fluoro-7-(4-methylsulfonylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate?
The IUPAC name of 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) is tert-butyl (4S)-4-[2-(difluoromethoxy)phenyl]-8-fluoro-7-(4-methylsulfonylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[2-(difluoromethoxy)phenyl]-8-fluoro-7-(4-methylsulfonylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[2-(difluoromethoxy)phenyl]-8-fluoro-7-(4-methylsulfonylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2nc3cc(F)c(-c4ccc(S(C)(=O)=O)cc4)cc3n2[C@@H](c2ccccc2OC(F)F)C1.
What is the InChIKey of tert-butyl (4S)-4-[2-(difluoromethoxy)phenyl]-8-fluoro-7-(4-methylsulfonylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate?
The InChIKey is YKISOVDSZZIONP-XMMPIXPASA-N. The full InChI is InChI=1S/C29H28F3N3O5S/c1-29(2,3)40-28(36)34-15-24(19-7-5-6-8-25(19)39-27(31)32)35-23-13-20(21(30)14-22(23)33-26(35)16-34)17-9-11-18(12-10-17)41(4,37)38/h5-14,24,27H,15-16H2,1-4H3/t24-/m1/s1.
What are the key properties of tert-butyl (4S)-4-[2-(difluoromethoxy)phenyl]-8-fluoro-7-(4-methylsulfonylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate?
tert-butyl (4S)-4-[2-(difluoromethoxy)phenyl]-8-fluoro-7-(4-methylsulfonylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate has a molecular weight of 587.62 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[2-(difluoromethoxy)phenyl]-8-fluoro-7-(4-methylsulfonylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate is sourced from PubChem (CID 118156439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).