2-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1,3-thiazol-5-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-cyano-2-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide

C55H66ClF2N11O3S — CID 177123518

About 2-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1,3-thiazol-5-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-cyano-2-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide

2-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1,3-thiazol-5-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-cyano-2-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide (PubChem CID 177123518) has the molecular formula C55H66ClF2N11O3S and a molecular weight of 1034.72 g/mol. Its IUPAC name is 2-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1,3-thiazol-5-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-cyano-2-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1,3-thiazol-5-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-cyano-2-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide
• PubChem CID: 177123518
• Molecular Formula: C55H66ClF2N11O3S
• Molecular Weight: 1034.72 g/mol
• Exact Mass: 1033.47
• IUPAC Name: 2-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1,3-thiazol-5-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-cyano-2-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide
• SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cncs5)c(C(F)F)cc43)nn2C2CCN(CC3C(C)CN(c4ncc(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6C)C5(C)C)cn4)CC3C)CC2)C1
• InChI: InChI=1S/C55H66ClF2N11O3S/c1-31-26-67(53-61-23-37(24-62-53)50(71)63-51-54(5,6)52(55(51,7)8)72-45-12-11-36(22-59)47(56)33(45)3)27-32(2)41(31)28-65-17-13-38(14-18-65)69-43-15-19-66(34(4)70)29-42(43)49(64-69)68-16-9-10-35-20-39(46-25-60-30-73-46)40(48(57)58)21-44(35)68/h11-12,20-21,23-25,30-32,38,41,48,51-52H,9-10,13-19,26-29H2,1-8H3,(H,63,71)
• InChIKey: QXDIEETYOMESPN-UHFFFAOYSA-N
• XLogP: 10.21
• TPSA: 148.64 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	1034.72
LogP ≤ 5	10.21
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-(1,3-thiazol-5-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-cyano-2-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide?

The IUPAC name of 2-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1,3-thiazol-5-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-cyano-2-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide (CID 177123518) is 2-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1,3-thiazol-5-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-cyano-2-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1,3-thiazol-5-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-cyano-2-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide?

The canonical SMILES for 2-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1,3-thiazol-5-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-cyano-2-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide is CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cncs5)c(C(F)F)cc43)nn2C2CCN(CC3C(C)CN(c4ncc(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6C)C5(C)C)cn4)CC3C)CC2)C1.

What is the InChIKey of 2-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1,3-thiazol-5-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-cyano-2-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide?

The InChIKey is QXDIEETYOMESPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H66ClF2N11O3S/c1-31-26-67(53-61-23-37(24-62-53)50(71)63-51-54(5,6)52(55(51,7)8)72-45-12-11-36(22-59)47(56)33(45)3)27-32(2)41(31)28-65-17-13-38(14-18-65)69-43-15-19-66(34(4)70)29-42(43)49(64-69)68-16-9-10-35-20-39(46-25-60-30-73-46)40(48(57)58)21-44(35)68/h11-12,20-21,23-25,30-32,38,41,48,51-52H,9-10,13-19,26-29H2,1-8H3,(H,63,71).

What are the key properties of 2-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1,3-thiazol-5-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-cyano-2-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide?

2-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1,3-thiazol-5-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-cyano-2-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide has a molecular weight of 1034.72 g/mol, XLogP of 10.21, 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-(1,3-thiazol-5-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-cyano-2-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 177123518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).