6-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3,5,5-tetramethylpiperidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-3-carboxamide

C55H69ClF2N12O3 — CID 177132247

About 6-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3,5,5-tetramethylpiperidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-3-carboxamide

6-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3,5,5-tetramethylpiperidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-3-carboxamide (PubChem CID 177132247) has the molecular formula C55H69ClF2N12O3 and a molecular weight of 1019.69 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]-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3,5,5-tetramethylpiperidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-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]-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3,5,5-tetramethylpiperidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-3-carboxamide
• PubChem CID: 177132247
• Molecular Formula: C55H69ClF2N12O3
• Molecular Weight: 1019.69 g/mol
• Exact Mass: 1018.53
• IUPAC Name: 6-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3,5,5-tetramethylpiperidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-3-carboxamide
• SMILES: CC(=O)N1CCC2C(C1)C(N1CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc31)=NN2C1CCN(CC2C(C)(C)CN(c3ccc(C(=O)NC4CCC(Oc5ccc(C#N)c(Cl)c5)CC4)nn3)CC2(C)C)CC1
• InChI: InChI=1S/C55H69ClF2N12O3/c1-34(71)67-23-19-47-44(30-67)52(69-20-7-8-35-24-42(37-28-60-65(6)29-37)43(51(57)58)26-48(35)69)64-70(47)39-17-21-66(22-18-39)31-49-54(2,3)32-68(33-55(49,4)5)50-16-15-46(62-63-50)53(72)61-38-10-13-40(14-11-38)73-41-12-9-36(27-59)45(56)25-41/h9,12,15-16,24-26,28-29,38-40,44,47,49,51H,7-8,10-11,13-14,17-23,30-33H2,1-6H3,(H,61,72)
• InChIKey: ZUAKKXMIIBNPAM-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 151.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.69
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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]-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3,5,5-tetramethylpiperidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-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]-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3,5,5-tetramethylpiperidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-3-carboxamide (CID 177132247) is 6-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3,5,5-tetramethylpiperidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-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]-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3,5,5-tetramethylpiperidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-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]-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3,5,5-tetramethylpiperidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-3-carboxamide is CC(=O)N1CCC2C(C1)C(N1CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc31)=NN2C1CCN(CC2C(C)(C)CN(c3ccc(C(=O)NC4CCC(Oc5ccc(C#N)c(Cl)c5)CC4)nn3)CC2(C)C)CC1.

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]-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3,5,5-tetramethylpiperidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-3-carboxamide?

The InChIKey is ZUAKKXMIIBNPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H69ClF2N12O3/c1-34(71)67-23-19-47-44(30-67)52(69-20-7-8-35-24-42(37-28-60-65(6)29-37)43(51(57)58)26-48(35)69)64-70(47)39-17-21-66(22-18-39)31-49-54(2,3)32-68(33-55(49,4)5)50-16-15-46(62-63-50)53(72)61-38-10-13-40(14-11-38)73-41-12-9-36(27-59)45(56)25-41/h9,12,15-16,24-26,28-29,38-40,44,47,49,51H,7-8,10-11,13-14,17-23,30-33H2,1-6H3,(H,61,72).

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]-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3,5,5-tetramethylpiperidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-3-carboxamide?

6-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3,5,5-tetramethylpiperidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-3-carboxamide has a molecular weight of 1019.69 g/mol, XLogP of 8.73, 10 rotatable bonds, 1 hydrogen bond donors, and 13 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]-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3,5,5-tetramethylpiperidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-3-carboxamide is sourced from PubChem (CID 177132247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).