6-[4-[4-[5-acetyl-3-(6-cyano-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]pyridazine-3-carboxamide

C47H52ClN11O4 — CID 177132093

About 6-[4-[4-[5-acetyl-3-(6-cyano-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]pyridazine-3-carboxamide

6-[4-[4-[5-acetyl-3-(6-cyano-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]pyridazine-3-carboxamide (PubChem CID 177132093) has the molecular formula C47H52ClN11O4 and a molecular weight of 870.46 g/mol. Its IUPAC name is 6-[4-[4-[5-acetyl-3-(6-cyano-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]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[4-[5-acetyl-3-(6-cyano-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]pyridazine-3-carboxamide
• PubChem CID: 177132093
• Molecular Formula: C47H52ClN11O4
• Molecular Weight: 870.46 g/mol
• Exact Mass: 869.39
• IUPAC Name: 6-[4-[4-[5-acetyl-3-(6-cyano-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]pyridazine-3-carboxamide
• SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(C#N)ccc43)nn2C2CCN(C(=O)C3CCN(c4ccc(C(=O)NC5CCC(Oc6ccc(C#N)c(Cl)c6)CC5)nn4)CC3)CC2)C1
• InChI: InChI=1S/C47H52ClN11O4/c1-30(60)57-24-18-43-39(29-57)45(58-19-2-3-33-25-31(27-49)4-12-42(33)58)54-59(43)36-16-22-56(23-17-36)47(62)32-14-20-55(21-15-32)44-13-11-41(52-53-44)46(61)51-35-6-9-37(10-7-35)63-38-8-5-34(28-50)40(48)26-38/h4-5,8,11-13,25-26,32,35-37H,2-3,6-7,9-10,14-24,29H2,1H3,(H,51,61)
• InChIKey: IKXRPXZTCKXZFV-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 176.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.46
LogP ≤ 5	6.26
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-(6-cyano-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]pyridazine-3-carboxamide?

The IUPAC name of 6-[4-[4-[5-acetyl-3-(6-cyano-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]pyridazine-3-carboxamide (CID 177132093) is 6-[4-[4-[5-acetyl-3-(6-cyano-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]pyridazine-3-carboxamide.

What is the SMILES notation for 6-[4-[4-[5-acetyl-3-(6-cyano-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]pyridazine-3-carboxamide?

The canonical SMILES for 6-[4-[4-[5-acetyl-3-(6-cyano-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]pyridazine-3-carboxamide is CC(=O)N1CCc2c(c(N3CCCc4cc(C#N)ccc43)nn2C2CCN(C(=O)C3CCN(c4ccc(C(=O)NC5CCC(Oc6ccc(C#N)c(Cl)c6)CC5)nn4)CC3)CC2)C1.

What is the InChIKey of 6-[4-[4-[5-acetyl-3-(6-cyano-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]pyridazine-3-carboxamide?

The InChIKey is IKXRPXZTCKXZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52ClN11O4/c1-30(60)57-24-18-43-39(29-57)45(58-19-2-3-33-25-31(27-49)4-12-42(33)58)54-59(43)36-16-22-56(23-17-36)47(62)32-14-20-55(21-15-32)44-13-11-41(52-53-44)46(61)51-35-6-9-37(10-7-35)63-38-8-5-34(28-50)40(48)26-38/h4-5,8,11-13,25-26,32,35-37H,2-3,6-7,9-10,14-24,29H2,1H3,(H,51,61).

What are the key properties of 6-[4-[4-[5-acetyl-3-(6-cyano-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]pyridazine-3-carboxamide?

6-[4-[4-[5-acetyl-3-(6-cyano-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]pyridazine-3-carboxamide has a molecular weight of 870.46 g/mol, XLogP of 6.26, 8 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-(6-cyano-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]pyridazine-3-carboxamide is sourced from PubChem (CID 177132093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).