3-[(7R)-5-[2-[3-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluoroanilino]azetidin-1-yl]acetyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione

C42H43F4N9O5 — CID 170728194

IUPAC3-[(7R)-5-[2-[3-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluoroanilino]azetidin-1-yl]acetyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(NC3CN(CC(=O)N4CCN5c6ccc7c(c6OC[C@H]5C4)CN(C4CCC(=O)NC4=O)C7=O)C3)cc2F)N1CC(F)F
InChIInChI=1S/C42H43F4N9O5/c1-21-10-27-25(2-4-32-28(27)13-47-50-32)39(54(21)18-35(45)46)38-30(43)11-22(12-31(38)44)48-23-14-51(15-23)19-37(57)52-8-9-53-24(16-52)20-60-40-29-17-55(34-6-7-36(56)49-41(34)58)42(59)26(29)3-5-33(40)53/h2-5,11-13,21,23-24,34-35,39,48H,6-10,14-20H2,1H3,(H,47,50)(H,49,56,58)/t21-,24-,34?,39+/m1/s1
InChIKeyAFCBYVUUHHAURO-FDHLPMEMSA-N
MW829.86 g/mol
LogP3.41
Rot. Bonds8

About 3-[(7R)-5-[2-[3-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluoroanilino]azetidin-1-yl]acetyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione

3-[(7R)-5-[2-[3-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluoroanilino]azetidin-1-yl]acetyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione (PubChem CID 170728194) has the molecular formula C42H43F4N9O5 and a molecular weight of 829.86 g/mol. Its IUPAC name is 3-[(7R)-5-[2-[3-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluoroanilino]azetidin-1-yl]acetyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[(7R)-5-[2-[3-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluoroanilino]azetidin-1-yl]acetyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione
PubChem CID170728194
Molecular FormulaC42H43F4N9O5
Molecular Weight829.86 g/mol
Exact Mass829.33
IUPAC Name3-[(7R)-5-[2-[3-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluoroanilino]azetidin-1-yl]acetyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(NC3CN(CC(=O)N4CCN5c6ccc7c(c6OC[C@H]5C4)CN(C4CCC(=O)NC4=O)C7=O)C3)cc2F)N1CC(F)F
InChIInChI=1S/C42H43F4N9O5/c1-21-10-27-25(2-4-32-28(27)13-47-50-32)39(54(21)18-35(45)46)38-30(43)11-22(12-31(38)44)48-23-14-51(15-23)19-37(57)52-8-9-53-24(16-52)20-60-40-29-17-55(34-6-7-36(56)49-41(34)58)42(59)26(29)3-5-33(40)53/h2-5,11-13,21,23-24,34-35,39,48H,6-10,14-20H2,1H3,(H,47,50)(H,49,56,58)/t21-,24-,34?,39+/m1/s1
InChIKeyAFCBYVUUHHAURO-FDHLPMEMSA-N
XLogP3.41
TPSA146.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500829.86
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[(7R)-5-[2-[3-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluoroanilino]azetidin-1-yl]acetyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione with MolForge

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Related Compounds

6-[2-[9-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
CID 164924083
2-propyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-5-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-6-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]-3,4-dihydroisoquinolin-2-ium-1-one
CID 91009028
5-[4-[3-(dimethylamino)azetidine-1-carbonyl]-2,6-difluorophenyl]-3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-indazole-6-carbonitrile
CID 163716811
3-[6-[2-[7-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-8-methoxy-3-oxo-5,7-dihydro-1H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione
CID 164922937
3-[6-[2-[9-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-3-hydroxy-8-methoxy-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione
CID 164922952
6-[2-[3-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
CID 164923917
6-[2-[9-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-8-methoxy-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
CID 164924134
(3S)-3-[3',3'-difluoro-1'-(1H-indazol-4-ylmethyl)-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
CID 169201091
(3S)-3-[3',3'-difluoro-1'-(1H-indazol-5-ylmethyl)-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
CID 169201096
(3S)-3-[3',3'-difluoro-1'-(1H-indazol-6-ylmethyl)-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
CID 169201420
ethane;3-[1'-[[7-[6-[3-fluoro-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
CID 169202798
(3S)-3-[1'-[2-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]acetyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
CID 169202864

Frequently Asked Questions

What is the IUPAC name of 3-[(7R)-5-[2-[3-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluoroanilino]azetidin-1-yl]acetyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione?
The IUPAC name of 3-[(7R)-5-[2-[3-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluoroanilino]azetidin-1-yl]acetyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione (CID 170728194) is 3-[(7R)-5-[2-[3-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluoroanilino]azetidin-1-yl]acetyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[(7R)-5-[2-[3-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluoroanilino]azetidin-1-yl]acetyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[(7R)-5-[2-[3-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluoroanilino]azetidin-1-yl]acetyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione is C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(NC3CN(CC(=O)N4CCN5c6ccc7c(c6OC[C@H]5C4)CN(C4CCC(=O)NC4=O)C7=O)C3)cc2F)N1CC(F)F.
What is the InChIKey of 3-[(7R)-5-[2-[3-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluoroanilino]azetidin-1-yl]acetyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione?
The InChIKey is AFCBYVUUHHAURO-FDHLPMEMSA-N. The full InChI is InChI=1S/C42H43F4N9O5/c1-21-10-27-25(2-4-32-28(27)13-47-50-32)39(54(21)18-35(45)46)38-30(43)11-22(12-31(38)44)48-23-14-51(15-23)19-37(57)52-8-9-53-24(16-52)20-60-40-29-17-55(34-6-7-36(56)49-41(34)58)42(59)26(29)3-5-33(40)53/h2-5,11-13,21,23-24,34-35,39,48H,6-10,14-20H2,1H3,(H,47,50)(H,49,56,58)/t21-,24-,34?,39+/m1/s1.
What are the key properties of 3-[(7R)-5-[2-[3-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluoroanilino]azetidin-1-yl]acetyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione?
3-[(7R)-5-[2-[3-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluoroanilino]azetidin-1-yl]acetyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione has a molecular weight of 829.86 g/mol, XLogP of 3.41, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7R)-5-[2-[3-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluoroanilino]azetidin-1-yl]acetyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione is sourced from PubChem (CID 170728194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).