2-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,5-dimethylpiperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide

C55H67ClF2N12O3 — CID 177123389

About 2-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,5-dimethylpiperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide

2-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,5-dimethylpiperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide (PubChem CID 177123389) has the molecular formula C55H67ClF2N12O3 and a molecular weight of 1017.67 g/mol. Its IUPAC name is 2-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,5-dimethylpiperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,5-dimethylpiperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide
• PubChem CID: 177123389
• Molecular Formula: C55H67ClF2N12O3
• Molecular Weight: 1017.67 g/mol
• Exact Mass: 1016.51
• IUPAC Name: 2-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,5-dimethylpiperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide
• SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cn(C)cn5)c(C(F)F)cc43)nn2C2CCN(CC3C(C)CN(c4ncc(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)cn4)CC3C)CC2)C1
• InChI: InChI=1S/C55H67ClF2N12O3/c1-32-26-68(53-60-24-37(25-61-53)50(72)63-51-54(4,5)52(55(51,6)7)73-39-12-11-36(23-59)44(56)21-39)27-33(2)42(32)28-66-17-13-38(14-18-66)70-46-15-19-67(34(3)71)29-43(46)49(64-70)69-16-9-10-35-20-40(45-30-65(8)31-62-45)41(48(57)58)22-47(35)69/h11-12,20-22,24-25,30-33,38,42,48,51-52H,9-10,13-19,26-29H2,1-8H3,(H,63,72)
• InChIKey: JQZQACFIQLEKOL-UHFFFAOYSA-N
• XLogP: 9.18
• TPSA: 153.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.67
LogP ≤ 5	9.18
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 2-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,5-dimethylpiperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide?

The IUPAC name of 2-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,5-dimethylpiperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide (CID 177123389) is 2-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,5-dimethylpiperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,5-dimethylpiperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide?

The canonical SMILES for 2-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,5-dimethylpiperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide is CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cn(C)cn5)c(C(F)F)cc43)nn2C2CCN(CC3C(C)CN(c4ncc(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)cn4)CC3C)CC2)C1.

What is the InChIKey of 2-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,5-dimethylpiperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide?

The InChIKey is JQZQACFIQLEKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H67ClF2N12O3/c1-32-26-68(53-60-24-37(25-61-53)50(72)63-51-54(4,5)52(55(51,6)7)73-39-12-11-36(23-59)44(56)21-39)27-33(2)42(32)28-66-17-13-38(14-18-66)70-46-15-19-67(34(3)71)29-43(46)49(64-70)69-16-9-10-35-20-40(45-30-65(8)31-62-45)41(48(57)58)22-47(35)69/h11-12,20-22,24-25,30-33,38,42,48,51-52H,9-10,13-19,26-29H2,1-8H3,(H,63,72).

What are the key properties of 2-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,5-dimethylpiperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide?

2-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,5-dimethylpiperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide has a molecular weight of 1017.67 g/mol, XLogP of 9.18, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,5-dimethylpiperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 177123389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).