3-cyano-N-[(2S,6S)-7-[4-[difluoro(phenyl)methyl]phenyl]-4-ethylsulfonyl-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]-4-methoxybenzamide

C32H28F2N6O5S — CID 177169295

IUPAC3-cyano-N-[(2S,6S)-7-[4-[difluoro(phenyl)methyl]phenyl]-4-ethylsulfonyl-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]-4-methoxybenzamide
SMILESCCS(=O)(=O)N1C[C@H]2[C@H](C1)n1ncc(NC(=O)c3ccc(OC)c(C#N)c3)c1C(=O)N2c1ccc(C(F)(F)c2ccccc2)cc1
InChIInChI=1S/C32H28F2N6O5S/c1-3-46(43,44)38-18-26-27(19-38)40-29(25(17-36-40)37-30(41)20-9-14-28(45-2)21(15-20)16-35)31(42)39(26)24-12-10-23(11-13-24)32(33,34)22-7-5-4-6-8-22/h4-15,17,26-27H,3,18-19H2,1-2H3,(H,37,41)/t26-,27-/m0/s1
InChIKeyRAANTWNDXWSVFC-SVBPBHIXSA-N
MW646.68 g/mol
LogP4.39
Rot. Bonds8

About 3-cyano-N-[(2S,6S)-7-[4-[difluoro(phenyl)methyl]phenyl]-4-ethylsulfonyl-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]-4-methoxybenzamide

3-cyano-N-[(2S,6S)-7-[4-[difluoro(phenyl)methyl]phenyl]-4-ethylsulfonyl-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]-4-methoxybenzamide (PubChem CID 177169295) has the molecular formula C32H28F2N6O5S and a molecular weight of 646.68 g/mol. Its IUPAC name is 3-cyano-N-[(2S,6S)-7-[4-[difluoro(phenyl)methyl]phenyl]-4-ethylsulfonyl-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-cyano-N-[(2S,6S)-7-[4-[difluoro(phenyl)methyl]phenyl]-4-ethylsulfonyl-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]-4-methoxybenzamide
PubChem CID177169295
Molecular FormulaC32H28F2N6O5S
Molecular Weight646.68 g/mol
Exact Mass646.18
IUPAC Name3-cyano-N-[(2S,6S)-7-[4-[difluoro(phenyl)methyl]phenyl]-4-ethylsulfonyl-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]-4-methoxybenzamide
SMILESCCS(=O)(=O)N1C[C@H]2[C@H](C1)n1ncc(NC(=O)c3ccc(OC)c(C#N)c3)c1C(=O)N2c1ccc(C(F)(F)c2ccccc2)cc1
InChIInChI=1S/C32H28F2N6O5S/c1-3-46(43,44)38-18-26-27(19-38)40-29(25(17-36-40)37-30(41)20-9-14-28(45-2)21(15-20)16-35)31(42)39(26)24-12-10-23(11-13-24)32(33,34)22-7-5-4-6-8-22/h4-15,17,26-27H,3,18-19H2,1-2H3,(H,37,41)/t26-,27-/m0/s1
InChIKeyRAANTWNDXWSVFC-SVBPBHIXSA-N
XLogP4.39
TPSA137.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.68
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-cyano-N-[(2S,6S)-7-[4-[difluoro(phenyl)methyl]phenyl]-4-ethylsulfonyl-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]-4-methoxybenzamide with MolForge

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Related Compounds

3-cyano-N-[(2R,6S)-7-[4-[difluoro(phenyl)methyl]phenyl]-4-[2-(methylamino)acetyl]-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]-4-methoxybenzamide
CID 177169172
3-cyano-N-[(2S,6S)-7-[4-[difluoro(phenyl)methyl]phenyl]-4-[1-(ethylamino)-1-oxopropan-2-yl]-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]-4-methoxybenzamide
CID 177169251
3-cyano-N-[(2S,6S)-7-[4-[difluoro(phenyl)methyl]phenyl]-4-[2-(oxetan-3-yloxy)ethyl]-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]-4-methoxybenzamide
CID 177169170
3-cyano-N-[(2S,6S)-7-[4-[difluoro(phenyl)methyl]phenyl]-8-oxo-4-(2-oxopyrrolidin-3-yl)-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]-4-methoxybenzamide
CID 177169301
N-[(2S,6S)-4-acetyl-7-[4-[difluoro-(4-fluorophenyl)methyl]phenyl]-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]-3-cyano-4-methoxybenzamide
CID 177169224
3-cyano-N-[(2R,6S)-7-[4-[difluoro-(4-fluorophenyl)methyl]phenyl]-4-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]-4-methoxybenzamide
CID 177169150
3-cyano-N-[(2S,6S)-7-[4-[difluoro(phenyl)methyl]phenyl]-5-methyl-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]-4-methoxybenzamide
CID 177169158
3-cyano-N-[(6R,7R)-6,7-dimethyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide
CID 170713333
3-cyano-N-[(7R)-5-[4-[difluoro(phenyl)methyl]phenyl]-7-[2-[methyl-[2-(methylamino)ethylsulfonyl]amino]ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide
CID 177169062
3-cyano-N-[5-[4-[difluoro-(2-methoxyphenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide
CID 174162883
3-cyano-4-methoxy-N-[(6S)-6-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
CID 170712755
3-cyano-N-[(6S)-5-[4-[difluoro(phenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-[2-(methylamino)ethoxy]benzamide
CID 170713102

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(2S,6S)-7-[4-[difluoro(phenyl)methyl]phenyl]-4-ethylsulfonyl-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]-4-methoxybenzamide?
The IUPAC name of 3-cyano-N-[(2S,6S)-7-[4-[difluoro(phenyl)methyl]phenyl]-4-ethylsulfonyl-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]-4-methoxybenzamide (CID 177169295) is 3-cyano-N-[(2S,6S)-7-[4-[difluoro(phenyl)methyl]phenyl]-4-ethylsulfonyl-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]-4-methoxybenzamide.
What is the SMILES notation for 3-cyano-N-[(2S,6S)-7-[4-[difluoro(phenyl)methyl]phenyl]-4-ethylsulfonyl-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]-4-methoxybenzamide?
The canonical SMILES for 3-cyano-N-[(2S,6S)-7-[4-[difluoro(phenyl)methyl]phenyl]-4-ethylsulfonyl-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]-4-methoxybenzamide is CCS(=O)(=O)N1C[C@H]2[C@H](C1)n1ncc(NC(=O)c3ccc(OC)c(C#N)c3)c1C(=O)N2c1ccc(C(F)(F)c2ccccc2)cc1.
What is the InChIKey of 3-cyano-N-[(2S,6S)-7-[4-[difluoro(phenyl)methyl]phenyl]-4-ethylsulfonyl-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]-4-methoxybenzamide?
The InChIKey is RAANTWNDXWSVFC-SVBPBHIXSA-N. The full InChI is InChI=1S/C32H28F2N6O5S/c1-3-46(43,44)38-18-26-27(19-38)40-29(25(17-36-40)37-30(41)20-9-14-28(45-2)21(15-20)16-35)31(42)39(26)24-12-10-23(11-13-24)32(33,34)22-7-5-4-6-8-22/h4-15,17,26-27H,3,18-19H2,1-2H3,(H,37,41)/t26-,27-/m0/s1.
What are the key properties of 3-cyano-N-[(2S,6S)-7-[4-[difluoro(phenyl)methyl]phenyl]-4-ethylsulfonyl-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]-4-methoxybenzamide?
3-cyano-N-[(2S,6S)-7-[4-[difluoro(phenyl)methyl]phenyl]-4-ethylsulfonyl-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]-4-methoxybenzamide has a molecular weight of 646.68 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(2S,6S)-7-[4-[difluoro(phenyl)methyl]phenyl]-4-ethylsulfonyl-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]-4-methoxybenzamide is sourced from PubChem (CID 177169295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).