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

C32H25F3N6O4 — CID 177169224

IUPACN-[(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
SMILESCOc1ccc(C(=O)Nc2cnn3c2C(=O)N(c2ccc(C(F)(F)c4ccc(F)cc4)cc2)[C@H]2CN(C(C)=O)C[C@@H]23)cc1C#N
InChIInChI=1S/C32H25F3N6O4/c1-18(42)39-16-26-27(17-39)41-29(25(15-37-41)38-30(43)19-3-12-28(45-2)20(13-19)14-36)31(44)40(26)24-10-6-22(7-11-24)32(34,35)21-4-8-23(33)9-5-21/h3-13,15,26-27H,16-17H2,1-2H3,(H,38,43)/t26-,27-/m0/s1
InChIKeyWOELYFAEVWJYEL-SVBPBHIXSA-N
MW614.58 g/mol
LogP4.73
Rot. Bonds6

About 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

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 (PubChem CID 177169224) has the molecular formula C32H25F3N6O4 and a molecular weight of 614.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID177169224
Molecular FormulaC32H25F3N6O4
Molecular Weight614.58 g/mol
Exact Mass614.19
IUPAC NameN-[(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
SMILESCOc1ccc(C(=O)Nc2cnn3c2C(=O)N(c2ccc(C(F)(F)c4ccc(F)cc4)cc2)[C@H]2CN(C(C)=O)C[C@@H]23)cc1C#N
InChIInChI=1S/C32H25F3N6O4/c1-18(42)39-16-26-27(17-39)41-29(25(15-37-41)38-30(43)19-3-12-28(45-2)20(13-19)14-36)31(44)40(26)24-10-6-22(7-11-24)32(34,35)21-4-8-23(33)9-5-21/h3-13,15,26-27H,16-17H2,1-2H3,(H,38,43)/t26-,27-/m0/s1
InChIKeyWOELYFAEVWJYEL-SVBPBHIXSA-N
XLogP4.73
TPSA120.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.58
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(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-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-[(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]-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]-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
N-[5-[4-[(4-chlorophenyl)-difluoromethyl]phenyl]-7-[[methyl(methylsulfinyl)amino]methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-3-cyano-4-methoxybenzamide
CID 177169200
tert-butyl N-[4-[[4-[(6S)-3-[(3-cyano-4-methoxybenzoyl)amino]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]phenyl]-difluoromethyl]-2-pyridinyl]-N-methylcarbamate
CID 170713371

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C(=O)Nc2cnn3c2C(=O)N(c2ccc(C(F)(F)c4ccc(F)cc4)cc2)[C@H]2CN(C(C)=O)C[C@@H]23)cc1C#N.
What is the InChIKey of 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?
The InChIKey is WOELYFAEVWJYEL-SVBPBHIXSA-N. The full InChI is InChI=1S/C32H25F3N6O4/c1-18(42)39-16-26-27(17-39)41-29(25(15-37-41)38-30(43)19-3-12-28(45-2)20(13-19)14-36)31(44)40(26)24-10-6-22(7-11-24)32(34,35)21-4-8-23(33)9-5-21/h3-13,15,26-27H,16-17H2,1-2H3,(H,38,43)/t26-,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 614.58 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177169224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).