3-[2-(5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-oxo-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)ethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide

C48H42F8N6O5 — CID 163780303

IUPAC3-[2-(5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-oxo-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)ethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
SMILESCc1cc(NC(=O)c2ccc(F)c(C(F)(F)C(=O)N3C4CCC3c3cc[nH]c3C4)c2)ccc1F.Cc1cc(NC(=O)c2ccc(F)c(C(F)(F)C(=O)N3CCN4C(=O)CCC4C3)c2)ccc1F
InChIInChI=1S/C25H21F4N3O2.C23H21F4N3O3/c1-13-10-15(3-6-19(13)26)31-23(33)14-2-5-20(27)18(11-14)25(28,29)24(34)32-16-4-7-22(32)17-8-9-30-21(17)12-16;1-13-10-15(3-6-18(13)24)28-21(32)14-2-5-19(25)17(11-14)23(26,27)22(33)29-8-9-30-16(12-29)4-7-20(30)31/h2-3,5-6,8-11,16,22,30H,4,7,12H2,1H3,(H,31,33);2-3,5-6,10-11,16H,4,7-9,12H2,1H3,(H,28,32)
InChIKeyMOAGYLBUFNMVAO-UHFFFAOYSA-N
MW934.88 g/mol
LogP8.68
Rot. Bonds8

About 3-[2-(5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-oxo-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)ethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide

3-[2-(5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-oxo-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)ethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide (PubChem CID 163780303) has the molecular formula C48H42F8N6O5 and a molecular weight of 934.88 g/mol. Its IUPAC name is 3-[2-(5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-oxo-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)ethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide.

Molecular Properties

Compound Name3-[2-(5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-oxo-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)ethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
PubChem CID163780303
Molecular FormulaC48H42F8N6O5
Molecular Weight934.88 g/mol
Exact Mass934.31
IUPAC Name3-[2-(5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-oxo-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)ethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
SMILESCc1cc(NC(=O)c2ccc(F)c(C(F)(F)C(=O)N3C4CCC3c3cc[nH]c3C4)c2)ccc1F.Cc1cc(NC(=O)c2ccc(F)c(C(F)(F)C(=O)N3CCN4C(=O)CCC4C3)c2)ccc1F
InChIInChI=1S/C25H21F4N3O2.C23H21F4N3O3/c1-13-10-15(3-6-19(13)26)31-23(33)14-2-5-20(27)18(11-14)25(28,29)24(34)32-16-4-7-22(32)17-8-9-30-21(17)12-16;1-13-10-15(3-6-18(13)24)28-21(32)14-2-5-19(25)17(11-14)23(26,27)22(33)29-8-9-30-16(12-29)4-7-20(30)31/h2-3,5-6,8-11,16,22,30H,4,7,12H2,1H3,(H,31,33);2-3,5-6,10-11,16H,4,7-9,12H2,1H3,(H,28,32)
InChIKeyMOAGYLBUFNMVAO-UHFFFAOYSA-N
XLogP8.68
TPSA134.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.88
LogP ≤ 58.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[2-(5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-oxo-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)ethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide with MolForge

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Related Compounds

3-[1,1-difluoro-2-[(5R)-3-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
CID 139302032
3-[2-[3-(cyanomethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
CID 139302367
4-chloro-3-[2-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)benzamide
CID 139302775
3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-4-(1,2-dihydroxyethyl)-N-(4-fluoro-3-methylphenyl)benzamide
CID 138688435
3-[2-[(1R,2S,5R,7S)-7-amino-2-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
CID 166970271
3-[2-[(5R)-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(3,4-difluoro-5-methylphenyl)-4-fluorobenzamide
CID 142605744
2-(4-fluoro-3-methylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82857067
N-(3,4-difluorophenyl)-3-[2-[(3S)-3-ethylpyrrolidin-1-yl]-1,1-difluoro-2-oxoethyl]-4-fluorobenzamide
CID 158209856
4-chloro-3-[2-(3,6-dihydro-2H-pyridin-1-yl)-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)benzamide
CID 138688547
3-[2-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
CID 139302369
3-[2-[(1S,5R)-3-acetamido-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[2-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[2-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;tert-butyl N-[(1S,5R)-8-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 163607087
[1-[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]piperidin-4-yl]-methylborinic acid
CID 159328676

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-oxo-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)ethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?
The IUPAC name of 3-[2-(5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-oxo-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)ethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide (CID 163780303) is 3-[2-(5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-oxo-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)ethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide.
What is the SMILES notation for 3-[2-(5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-oxo-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)ethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?
The canonical SMILES for 3-[2-(5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-oxo-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)ethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide is Cc1cc(NC(=O)c2ccc(F)c(C(F)(F)C(=O)N3C4CCC3c3cc[nH]c3C4)c2)ccc1F.Cc1cc(NC(=O)c2ccc(F)c(C(F)(F)C(=O)N3CCN4C(=O)CCC4C3)c2)ccc1F.
What is the InChIKey of 3-[2-(5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-oxo-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)ethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?
The InChIKey is MOAGYLBUFNMVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N3O2.C23H21F4N3O3/c1-13-10-15(3-6-19(13)26)31-23(33)14-2-5-20(27)18(11-14)25(28,29)24(34)32-16-4-7-22(32)17-8-9-30-21(17)12-16;1-13-10-15(3-6-18(13)24)28-21(32)14-2-5-19(25)17(11-14)23(26,27)22(33)29-8-9-30-16(12-29)4-7-20(30)31/h2-3,5-6,8-11,16,22,30H,4,7,12H2,1H3,(H,31,33);2-3,5-6,10-11,16H,4,7-9,12H2,1H3,(H,28,32).
What are the key properties of 3-[2-(5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-oxo-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)ethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?
3-[2-(5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-oxo-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)ethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide has a molecular weight of 934.88 g/mol, XLogP of 8.68, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-oxo-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)ethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide is sourced from PubChem (CID 163780303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).