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

C35H33F2N7O4 — CID 177169251

IUPAC3-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
SMILESCCNC(=O)C(C)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/C35H33F2N7O4/c1-4-39-32(45)21(2)42-19-28-29(20-42)44-31(27(18-40-44)41-33(46)22-10-15-30(48-3)23(16-22)17-38)34(47)43(28)26-13-11-25(12-14-26)35(36,37)24-8-6-5-7-9-24/h5-16,18,21,28-29H,4,19-20H2,1-3H3,(H,39,45)(H,41,46)/t21?,28-,29-/m0/s1
InChIKeyHBMYSHDUFMEZKW-PFUWDEIWSA-N
MW653.69 g/mol
LogP4.57
Rot. Bonds9

About 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

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 (PubChem CID 177169251) has the molecular formula C35H33F2N7O4 and a molecular weight of 653.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID177169251
Molecular FormulaC35H33F2N7O4
Molecular Weight653.69 g/mol
Exact Mass653.26
IUPAC Name3-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
SMILESCCNC(=O)C(C)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/C35H33F2N7O4/c1-4-39-32(45)21(2)42-19-28-29(20-42)44-31(27(18-40-44)41-33(46)22-10-15-30(48-3)23(16-22)17-38)34(47)43(28)26-13-11-25(12-14-26)35(36,37)24-8-6-5-7-9-24/h5-16,18,21,28-29H,4,19-20H2,1-3H3,(H,39,45)(H,41,46)/t21?,28-,29-/m0/s1
InChIKeyHBMYSHDUFMEZKW-PFUWDEIWSA-N
XLogP4.57
TPSA132.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.69
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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-[(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
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-[(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
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-[(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-[(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-[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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNC(=O)C(C)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-[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?
The InChIKey is HBMYSHDUFMEZKW-PFUWDEIWSA-N. The full InChI is InChI=1S/C35H33F2N7O4/c1-4-39-32(45)21(2)42-19-28-29(20-42)44-31(27(18-40-44)41-33(46)22-10-15-30(48-3)23(16-22)17-38)34(47)43(28)26-13-11-25(12-14-26)35(36,37)24-8-6-5-7-9-24/h5-16,18,21,28-29H,4,19-20H2,1-3H3,(H,39,45)(H,41,46)/t21?,28-,29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 653.69 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 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-[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 is sourced from PubChem (CID 177169251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).