6-[3-[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]azetidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-3-carboxamide

C48H53ClF2N12O3 — CID 177132297

About 6-[3-[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]azetidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-3-carboxamide

6-[3-[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]azetidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-3-carboxamide (PubChem CID 177132297) has the molecular formula C48H53ClF2N12O3 and a molecular weight of 919.48 g/mol. Its IUPAC name is 6-[3-[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]azetidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-[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]azetidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-3-carboxamide
• PubChem CID: 177132297
• Molecular Formula: C48H53ClF2N12O3
• Molecular Weight: 919.48 g/mol
• Exact Mass: 918.40
• IUPAC Name: 6-[3-[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]azetidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-3-carboxamide
• SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C3CN(c4ccc(C(=O)NC5CCC(Oc6ccc(C#N)c(Cl)c6)CC5)nn4)C3)CC2)C1
• InChI: InChI=1S/C48H53ClF2N12O3/c1-29(64)60-19-15-43-40(28-60)47(62-16-3-4-30-20-38(32-24-53-58(2)25-32)39(46(50)51)22-44(30)62)57-63(43)34-13-17-59(18-14-34)35-26-61(27-35)45-12-11-42(55-56-45)48(65)54-33-6-9-36(10-7-33)66-37-8-5-31(23-52)41(49)21-37/h5,8,11-12,20-22,24-25,33-36,46H,3-4,6-7,9-10,13-19,26-28H2,1-2H3,(H,54,65)
• InChIKey: GSIOIQKLUXGSPQ-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 153.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.48
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[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]azetidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-3-carboxamide?

The IUPAC name of 6-[3-[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]azetidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-3-carboxamide (CID 177132297) is 6-[3-[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]azetidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-3-carboxamide.

What is the SMILES notation for 6-[3-[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]azetidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-3-carboxamide?

The canonical SMILES for 6-[3-[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]azetidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-3-carboxamide is CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C3CN(c4ccc(C(=O)NC5CCC(Oc6ccc(C#N)c(Cl)c6)CC5)nn4)C3)CC2)C1.

What is the InChIKey of 6-[3-[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]azetidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-3-carboxamide?

The InChIKey is GSIOIQKLUXGSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53ClF2N12O3/c1-29(64)60-19-15-43-40(28-60)47(62-16-3-4-30-20-38(32-24-53-58(2)25-32)39(46(50)51)22-44(30)62)57-63(43)34-13-17-59(18-14-34)35-26-61(27-35)45-12-11-42(55-56-45)48(65)54-33-6-9-36(10-7-33)66-37-8-5-31(23-52)41(49)21-37/h5,8,11-12,20-22,24-25,33-36,46H,3-4,6-7,9-10,13-19,26-28H2,1-2H3,(H,54,65).

What are the key properties of 6-[3-[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]azetidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-3-carboxamide?

6-[3-[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]azetidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-3-carboxamide has a molecular weight of 919.48 g/mol, XLogP of 7.17, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[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]azetidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-3-carboxamide is sourced from PubChem (CID 177132297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).