3-[4-[[5-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethyl]-2-pyridinyl]methylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C48H54F2N12O4 — CID 171399425

About 3-[4-[[5-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethyl]-2-pyridinyl]methylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[[5-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethyl]-2-pyridinyl]methylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 171399425) has the molecular formula C48H54F2N12O4 and a molecular weight of 901.04 g/mol. Its IUPAC name is 3-[4-[[5-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethyl]-2-pyridinyl]methylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[[5-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethyl]-2-pyridinyl]methylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 171399425
• Molecular Formula: C48H54F2N12O4
• Molecular Weight: 901.04 g/mol
• Exact Mass: 900.44
• IUPAC Name: 3-[4-[[5-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethyl]-2-pyridinyl]methylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(CCc3ccc(CNc4cccc5c4n(C)c(=O)n5C4CCC(=O)NC4=O)nc3)CC2)C1
• InChI: InChI=1S/C48H54F2N12O4/c1-29(63)59-21-16-39-37(28-59)46(60-17-5-6-31-22-35(32-25-53-56(2)27-32)36(45(49)50)23-42(31)60)55-62(39)34-14-19-58(20-15-34)18-13-30-9-10-33(51-24-30)26-52-38-7-4-8-40-44(38)57(3)48(66)61(40)41-11-12-43(64)54-47(41)65/h4,7-10,22-25,27,34,41,45,52H,5-6,11-21,26,28H2,1-3H3,(H,54,64,65)
• InChIKey: BSTLWDXAMGHYKG-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 160.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.04
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethyl]-2-pyridinyl]methylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[[5-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethyl]-2-pyridinyl]methylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 171399425) is 3-[4-[[5-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethyl]-2-pyridinyl]methylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[[5-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethyl]-2-pyridinyl]methylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[[5-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethyl]-2-pyridinyl]methylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(CCc3ccc(CNc4cccc5c4n(C)c(=O)n5C4CCC(=O)NC4=O)nc3)CC2)C1.

What is the InChIKey of 3-[4-[[5-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethyl]-2-pyridinyl]methylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is BSTLWDXAMGHYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54F2N12O4/c1-29(63)59-21-16-39-37(28-59)46(60-17-5-6-31-22-35(32-25-53-56(2)27-32)36(45(49)50)23-42(31)60)55-62(39)34-14-19-58(20-15-34)18-13-30-9-10-33(51-24-30)26-52-38-7-4-8-40-44(38)57(3)48(66)61(40)41-11-12-43(64)54-47(41)65/h4,7-10,22-25,27,34,41,45,52H,5-6,11-21,26,28H2,1-3H3,(H,54,64,65).

What are the key properties of 3-[4-[[5-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethyl]-2-pyridinyl]methylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[4-[[5-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethyl]-2-pyridinyl]methylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 901.04 g/mol, XLogP of 5.73, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[5-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethyl]-2-pyridinyl]methylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 171399425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).