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

C36H34F3N7O4 — CID 177169150

IUPAC3-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
SMILESCCNC(=O)C(C)(C)N1C[C@@H]2[C@H](C1)N(c1ccc(C(F)(F)c3ccc(F)cc3)cc1)C(=O)c1c(NC(=O)c3ccc(OC)c(C#N)c3)cnn12
InChIInChI=1S/C36H34F3N7O4/c1-5-41-34(49)35(2,3)44-19-28-29(20-44)46-31(27(18-42-46)43-32(47)21-6-15-30(50-4)22(16-21)17-40)33(48)45(28)26-13-9-24(10-14-26)36(38,39)23-7-11-25(37)12-8-23/h6-16,18,28-29H,5,19-20H2,1-4H3,(H,41,49)(H,43,47)/t28-,29+/m0/s1
InChIKeyDDLDLWYQNKDIMH-URLMMPGGSA-N
MW685.71 g/mol
LogP5.10
Rot. Bonds9

About 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

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 (PubChem CID 177169150) has the molecular formula C36H34F3N7O4 and a molecular weight of 685.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID177169150
Molecular FormulaC36H34F3N7O4
Molecular Weight685.71 g/mol
Exact Mass685.26
IUPAC Name3-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
SMILESCCNC(=O)C(C)(C)N1C[C@@H]2[C@H](C1)N(c1ccc(C(F)(F)c3ccc(F)cc3)cc1)C(=O)c1c(NC(=O)c3ccc(OC)c(C#N)c3)cnn12
InChIInChI=1S/C36H34F3N7O4/c1-5-41-34(49)35(2,3)44-19-28-29(20-44)46-31(27(18-42-46)43-32(47)21-6-15-30(50-4)22(16-21)17-40)33(48)45(28)26-13-9-24(10-14-26)36(38,39)23-7-11-25(37)12-8-23/h6-16,18,28-29H,5,19-20H2,1-4H3,(H,41,49)(H,43,47)/t28-,29+/m0/s1
InChIKeyDDLDLWYQNKDIMH-URLMMPGGSA-N
XLogP5.10
TPSA132.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.71
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[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-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-[(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-[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]-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-[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
3-cyano-4-methoxy-N-[6-methyl-4-oxo-5-[4-(3,3,3-trifluoropropyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
CID 174162902

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNC(=O)C(C)(C)N1C[C@@H]2[C@H](C1)N(c1ccc(C(F)(F)c3ccc(F)cc3)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-(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?
The InChIKey is DDLDLWYQNKDIMH-URLMMPGGSA-N. The full InChI is InChI=1S/C36H34F3N7O4/c1-5-41-34(49)35(2,3)44-19-28-29(20-44)46-31(27(18-42-46)43-32(47)21-6-15-30(50-4)22(16-21)17-40)33(48)45(28)26-13-9-24(10-14-26)36(38,39)23-7-11-25(37)12-8-23/h6-16,18,28-29H,5,19-20H2,1-4H3,(H,41,49)(H,43,47)/t28-,29+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 685.71 g/mol, XLogP of 5.10, 9 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-(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 is sourced from PubChem (CID 177169150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).