4-[4-[3,3-difluoro-1-[[2-[[4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione

C43H42F5N5O4 — CID 164987010

About 4-[4-[3,3-difluoro-1-[[2-[[4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione

4-[4-[3,3-difluoro-1-[[2-[[4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione (PubChem CID 164987010) has the molecular formula C43H42F5N5O4 and a molecular weight of 787.83 g/mol. Its IUPAC name is 4-[4-[3,3-difluoro-1-[[2-[[4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 4-[4-[3,3-difluoro-1-[[2-[[4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione
• PubChem CID: 164987010
• Molecular Formula: C43H42F5N5O4
• Molecular Weight: 787.83 g/mol
• Exact Mass: 787.32
• IUPAC Name: 4-[4-[3,3-difluoro-1-[[2-[[4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione
• SMILES: Cn1cc(-c2ccc(CN3CCc4c(cccc4CN4CCC(c5ccc(NC6CCC(=O)CC6=O)cc5)C(F)(F)C4)C3)c(OC(F)(F)F)c2)c2c(c1=O)CN=C2
• InChI: InChI=1S/C43H42F5N5O4/c1-51-24-36(34-19-49-20-35(34)41(51)56)27-5-6-30(40(17-27)57-43(46,47)48)23-52-15-13-33-28(21-52)3-2-4-29(33)22-53-16-14-37(42(44,45)25-53)26-7-9-31(10-8-26)50-38-12-11-32(54)18-39(38)55/h2-10,17,19,24,37-38,50H,11-16,18,20-23,25H2,1H3
• InChIKey: BKUZDOFVSRJSAH-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 96.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.83
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3,3-difluoro-1-[[2-[[4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione?

The IUPAC name of 4-[4-[3,3-difluoro-1-[[2-[[4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione (CID 164987010) is 4-[4-[3,3-difluoro-1-[[2-[[4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione.

What is the SMILES notation for 4-[4-[3,3-difluoro-1-[[2-[[4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione?

The canonical SMILES for 4-[4-[3,3-difluoro-1-[[2-[[4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione is Cn1cc(-c2ccc(CN3CCc4c(cccc4CN4CCC(c5ccc(NC6CCC(=O)CC6=O)cc5)C(F)(F)C4)C3)c(OC(F)(F)F)c2)c2c(c1=O)CN=C2.

What is the InChIKey of 4-[4-[3,3-difluoro-1-[[2-[[4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione?

The InChIKey is BKUZDOFVSRJSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42F5N5O4/c1-51-24-36(34-19-49-20-35(34)41(51)56)27-5-6-30(40(17-27)57-43(46,47)48)23-52-15-13-33-28(21-52)3-2-4-29(33)22-53-16-14-37(42(44,45)25-53)26-7-9-31(10-8-26)50-38-12-11-32(54)18-39(38)55/h2-10,17,19,24,37-38,50H,11-16,18,20-23,25H2,1H3.

What are the key properties of 4-[4-[3,3-difluoro-1-[[2-[[4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione?

4-[4-[3,3-difluoro-1-[[2-[[4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione has a molecular weight of 787.83 g/mol, XLogP of 7.17, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3,3-difluoro-1-[[2-[[4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione is sourced from PubChem (CID 164987010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).