2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]ethyl]acetamide

C33H24F6N6O2 — CID 142466454

IUPAC2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]ethyl]acetamide
SMILESO=C(Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1CC21)NC(Cc1cc(F)cc(F)c1)c1nc2cc[nH]c2cc1-c1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C33H24F6N6O2/c34-17-5-14(6-18(35)9-17)7-25(42-26(46)13-45-30-27(29(44-45)31(36)37)21-10-22(21)33(30,38)39)28-19(11-24-23(43-28)3-4-40-24)15-1-2-16-12-41-32(47)20(16)8-15/h1-6,8-9,11,21-22,25,31,40H,7,10,12-13H2,(H,41,47)(H,42,46)/t21?,22-,25?/m1/s1
InChIKeyJTDUOMAFVJWFGA-SMCIBBBJSA-N
MW650.58 g/mol
LogP6.19
Rot. Bonds8

About 2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]ethyl]acetamide

2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]ethyl]acetamide (PubChem CID 142466454) has the molecular formula C33H24F6N6O2 and a molecular weight of 650.58 g/mol. Its IUPAC name is 2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]ethyl]acetamide
PubChem CID142466454
Molecular FormulaC33H24F6N6O2
Molecular Weight650.58 g/mol
Exact Mass650.19
IUPAC Name2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]ethyl]acetamide
SMILESO=C(Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1CC21)NC(Cc1cc(F)cc(F)c1)c1nc2cc[nH]c2cc1-c1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C33H24F6N6O2/c34-17-5-14(6-18(35)9-17)7-25(42-26(46)13-45-30-27(29(44-45)31(36)37)21-10-22(21)33(30,38)39)28-19(11-24-23(43-28)3-4-40-24)15-1-2-16-12-41-32(47)20(16)8-15/h1-6,8-9,11,21-22,25,31,40H,7,10,12-13H2,(H,41,47)(H,42,46)/t21?,22-,25?/m1/s1
InChIKeyJTDUOMAFVJWFGA-SMCIBBBJSA-N
XLogP6.19
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.58
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]ethyl]acetamide with MolForge

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Related Compounds

(S)-N-((5-(2-fluoro-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamido)-6-phenylpyridin-2-yl)methyl)-5-oxopyrrolidine-2-carboxamide
CID 118411501
US10435405, Example 204
CID 134327863
US10807952, Cmp No. 25
CID 135221634
[2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-pyridin-2-ylmethanone
CID 145744884
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 90167934
3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
CID 177379937
US12473304, Example 335
CID 156829941
US12473304, Example 293
CID 168765951
N-cyclopropyl-3-[2-[2-(3,5-difluorophenyl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
CID 71185061
5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyridin-3-yl]-2-fluorobenzamide
CID 71186815
5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyridin-3-yl]-2-fluorobenzamide
CID 71186922
5-[2-[(1S)-1-[[2-(9-cyano-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyridin-3-yl]-2-fluorobenzamide
CID 71187396

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]ethyl]acetamide?
The IUPAC name of 2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]ethyl]acetamide (CID 142466454) is 2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]ethyl]acetamide.
What is the SMILES notation for 2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]ethyl]acetamide?
The canonical SMILES for 2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]ethyl]acetamide is O=C(Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1CC21)NC(Cc1cc(F)cc(F)c1)c1nc2cc[nH]c2cc1-c1ccc2c(c1)C(=O)NC2.
What is the InChIKey of 2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]ethyl]acetamide?
The InChIKey is JTDUOMAFVJWFGA-SMCIBBBJSA-N. The full InChI is InChI=1S/C33H24F6N6O2/c34-17-5-14(6-18(35)9-17)7-25(42-26(46)13-45-30-27(29(44-45)31(36)37)21-10-22(21)33(30,38)39)28-19(11-24-23(43-28)3-4-40-24)15-1-2-16-12-41-32(47)20(16)8-15/h1-6,8-9,11,21-22,25,31,40H,7,10,12-13H2,(H,41,47)(H,42,46)/t21?,22-,25?/m1/s1.
What are the key properties of 2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]ethyl]acetamide?
2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]ethyl]acetamide has a molecular weight of 650.58 g/mol, XLogP of 6.19, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]ethyl]acetamide is sourced from PubChem (CID 142466454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).