3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[5-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

C56H70F2N10O6S — CID 167386231

About 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[5-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[5-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 167386231) has the molecular formula C56H70F2N10O6S and a molecular weight of 1049.30 g/mol. Its IUPAC name is 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[5-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[5-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
• PubChem CID: 167386231
• Molecular Formula: C56H70F2N10O6S
• Molecular Weight: 1049.30 g/mol
• Exact Mass: 1048.52
• IUPAC Name: 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[5-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
• SMILES: CNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(=O)CCCC(=O)N[C@H](C(=O)C3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4sccc4C)cc3)C(C)(C)C)CC2)C1
• InChI: InChI=1S/C56H70F2N10O6S/c1-33-19-24-75-50(33)35-14-12-34(13-15-35)29-60-54(73)43-27-39(69)26-41(43)49(72)51(56(2,3)4)62-47(70)10-7-11-48(71)65-21-16-38(17-22-65)68-45-18-23-66(55(74)59-5)32-44(45)53(63-68)67-20-8-9-36-25-40(37-30-61-64(6)31-37)42(52(57)58)28-46(36)67/h12-15,19,24-25,28,30-31,38-39,41,43,51-52,69H,7-11,16-18,20-23,26-27,29,32H2,1-6H3,(H,59,74)(H,60,73)(H,62,70)/t39-,41?,43+,51+/m0/s1
• InChIKey: MEJSVBBFHXTAOC-HCGWVFIJSA-N
• XLogP: 8.18
• TPSA: 187.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.30
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[5-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

The IUPAC name of 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[5-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 167386231) is 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[5-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

What is the SMILES notation for 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[5-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

The canonical SMILES for 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[5-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is CNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(=O)CCCC(=O)N[C@H](C(=O)C3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4sccc4C)cc3)C(C)(C)C)CC2)C1.

What is the InChIKey of 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[5-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

The InChIKey is MEJSVBBFHXTAOC-HCGWVFIJSA-N. The full InChI is InChI=1S/C56H70F2N10O6S/c1-33-19-24-75-50(33)35-14-12-34(13-15-35)29-60-54(73)43-27-39(69)26-41(43)49(72)51(56(2,3)4)62-47(70)10-7-11-48(71)65-21-16-38(17-22-65)68-45-18-23-66(55(74)59-5)32-44(45)53(63-68)67-20-8-9-36-25-40(37-30-61-64(6)31-37)42(52(57)58)28-46(36)67/h12-15,19,24-25,28,30-31,38-39,41,43,51-52,69H,7-11,16-18,20-23,26-27,29,32H2,1-6H3,(H,59,74)(H,60,73)(H,62,70)/t39-,41?,43+,51+/m0/s1.

What are the key properties of 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[5-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[5-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 1049.30 g/mol, XLogP of 8.18, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[5-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 167386231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).