6-[4-[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]piperidine-1-carbonyl]piperidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridine-3-carboxamide

C52H58ClF2N11O4 — CID 176985436

About 6-[4-[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]piperidine-1-carbonyl]piperidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridine-3-carboxamide

6-[4-[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]piperidine-1-carbonyl]piperidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridine-3-carboxamide (PubChem CID 176985436) has the molecular formula C52H58ClF2N11O4 and a molecular weight of 974.56 g/mol. Its IUPAC name is 6-[4-[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]piperidine-1-carbonyl]piperidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[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]piperidine-1-carbonyl]piperidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridine-3-carboxamide
• PubChem CID: 176985436
• Molecular Formula: C52H58ClF2N11O4
• Molecular Weight: 974.56 g/mol
• Exact Mass: 973.43
• IUPAC Name: 6-[4-[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]piperidine-1-carbonyl]piperidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridine-3-carboxamide
• SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(=O)C3CCN(c4ccc(C(=O)NC5CCC(Oc6ccc(C#N)c(Cl)c6)CC5)cn4)CC3)CC2)C1
• InChI: InChI=1S/C52H58ClF2N11O4/c1-32(67)64-23-17-46-44(31-64)50(65-18-3-4-34-24-42(37-29-58-61(2)30-37)43(49(54)55)26-47(34)65)60-66(46)39-15-21-63(22-16-39)52(69)33-13-19-62(20-14-33)48-12-6-36(28-57-48)51(68)59-38-7-10-40(11-8-38)70-41-9-5-35(27-56)45(53)25-41/h5-6,9,12,24-26,28-30,33,38-40,49H,3-4,7-8,10-11,13-23,31H2,1-2H3,(H,59,68)
• InChIKey: JNWNDTNXSPCJFM-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 157.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.56
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	1
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 6-[4-[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]piperidine-1-carbonyl]piperidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridine-3-carboxamide?

The IUPAC name of 6-[4-[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]piperidine-1-carbonyl]piperidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridine-3-carboxamide (CID 176985436) is 6-[4-[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]piperidine-1-carbonyl]piperidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[4-[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]piperidine-1-carbonyl]piperidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridine-3-carboxamide?

The canonical SMILES for 6-[4-[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]piperidine-1-carbonyl]piperidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridine-3-carboxamide is CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(=O)C3CCN(c4ccc(C(=O)NC5CCC(Oc6ccc(C#N)c(Cl)c6)CC5)cn4)CC3)CC2)C1.

What is the InChIKey of 6-[4-[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]piperidine-1-carbonyl]piperidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridine-3-carboxamide?

The InChIKey is JNWNDTNXSPCJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H58ClF2N11O4/c1-32(67)64-23-17-46-44(31-64)50(65-18-3-4-34-24-42(37-29-58-61(2)30-37)43(49(54)55)26-47(34)65)60-66(46)39-15-21-63(22-16-39)52(69)33-13-19-62(20-14-33)48-12-6-36(28-57-48)51(68)59-38-7-10-40(11-8-38)70-41-9-5-35(27-56)45(53)25-41/h5-6,9,12,24-26,28-30,33,38-40,49H,3-4,7-8,10-11,13-23,31H2,1-2H3,(H,59,68).

What are the key properties of 6-[4-[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]piperidine-1-carbonyl]piperidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridine-3-carboxamide?

6-[4-[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]piperidine-1-carbonyl]piperidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridine-3-carboxamide has a molecular weight of 974.56 g/mol, XLogP of 8.33, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[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]piperidine-1-carbonyl]piperidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 176985436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).