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

C33H29F2N7O4 — CID 177169172

IUPAC3-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
SMILESCNCC(=O)N1C[C@@H]2[C@H](C1)N(c1ccc(C(F)(F)c3ccccc3)cc1)C(=O)c1c(NC(=O)c3ccc(OC)c(C#N)c3)cnn12
InChIInChI=1S/C33H29F2N7O4/c1-37-17-29(43)40-18-26-27(19-40)42-30(25(16-38-42)39-31(44)20-8-13-28(46-2)21(14-20)15-36)32(45)41(26)24-11-9-23(10-12-24)33(34,35)22-6-4-3-5-7-22/h3-14,16,26-27,37H,17-19H2,1-2H3,(H,39,44)/t26-,27+/m0/s1
InChIKeyDDWFLBZSGFWMAR-RRPNLBNLSA-N
MW625.64 g/mol
LogP3.79
Rot. Bonds8

About 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

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 (PubChem CID 177169172) has the molecular formula C33H29F2N7O4 and a molecular weight of 625.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID177169172
Molecular FormulaC33H29F2N7O4
Molecular Weight625.64 g/mol
Exact Mass625.22
IUPAC Name3-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
SMILESCNCC(=O)N1C[C@@H]2[C@H](C1)N(c1ccc(C(F)(F)c3ccccc3)cc1)C(=O)c1c(NC(=O)c3ccc(OC)c(C#N)c3)cnn12
InChIInChI=1S/C33H29F2N7O4/c1-37-17-29(43)40-18-26-27(19-40)42-30(25(16-38-42)39-31(44)20-8-13-28(46-2)21(14-20)15-36)32(45)41(26)24-11-9-23(10-12-24)33(34,35)22-6-4-3-5-7-22/h3-14,16,26-27,37H,17-19H2,1-2H3,(H,39,44)/t26-,27+/m0/s1
InChIKeyDDWFLBZSGFWMAR-RRPNLBNLSA-N
XLogP3.79
TPSA132.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.64
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 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-[(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
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]-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
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-[(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-[(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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNCC(=O)N1C[C@@H]2[C@H](C1)N(c1ccc(C(F)(F)c3ccccc3)cc1)C(=O)c1c(NC(=O)c3ccc(OC)c(C#N)c3)cnn12.
What is the InChIKey of 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?
The InChIKey is DDWFLBZSGFWMAR-RRPNLBNLSA-N. The full InChI is InChI=1S/C33H29F2N7O4/c1-37-17-29(43)40-18-26-27(19-40)42-30(25(16-38-42)39-31(44)20-8-13-28(46-2)21(14-20)15-36)32(45)41(26)24-11-9-23(10-12-24)33(34,35)22-6-4-3-5-7-22/h3-14,16,26-27,37H,17-19H2,1-2H3,(H,39,44)/t26-,27+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 625.64 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177169172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).