2-[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]piperidin-1-yl]methyl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide

C49H58ClN11O3 — CID 176984211

About 2-[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]piperidin-1-yl]methyl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide

2-[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]piperidin-1-yl]methyl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide (PubChem CID 176984211) has the molecular formula C49H58ClN11O3 and a molecular weight of 884.53 g/mol. Its IUPAC name is 2-[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]piperidin-1-yl]methyl]piperidin-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-(6-cyano-3,4-dihydro-2H-quinolin-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide
• PubChem CID: 176984211
• Molecular Formula: C49H58ClN11O3
• Molecular Weight: 884.53 g/mol
• Exact Mass: 883.44
• IUPAC Name: 2-[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]piperidin-1-yl]methyl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide
• SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(C#N)ccc43)nn2C2CCN(CC3CCN(c4ncc(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)cn4)CC3)CC2)C1
• InChI: InChI=1S/C49H58ClN11O3/c1-31(62)59-22-16-42-39(30-59)43(60-17-6-7-34-23-33(25-51)8-11-41(34)60)56-61(42)37-14-18-57(19-15-37)29-32-12-20-58(21-13-32)47-53-27-36(28-54-47)44(63)55-45-48(2,3)46(49(45,4)5)64-38-10-9-35(26-52)40(50)24-38/h8-11,23-24,27-28,32,37,45-46H,6-7,12-22,29-30H2,1-5H3,(H,55,63)
• InChIKey: ASEURQXORGNJAQ-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 159.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.53
LogP ≤ 5	7.22
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 2-[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]piperidin-1-yl]methyl]piperidin-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-(6-cyano-3,4-dihydro-2H-quinolin-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide (CID 176984211) is 2-[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]piperidin-1-yl]methyl]piperidin-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-(6-cyano-3,4-dihydro-2H-quinolin-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-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-(6-cyano-3,4-dihydro-2H-quinolin-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide is CC(=O)N1CCc2c(c(N3CCCc4cc(C#N)ccc43)nn2C2CCN(CC3CCN(c4ncc(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)cn4)CC3)CC2)C1.

What is the InChIKey of 2-[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]piperidin-1-yl]methyl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide?

The InChIKey is ASEURQXORGNJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58ClN11O3/c1-31(62)59-22-16-42-39(30-59)43(60-17-6-7-34-23-33(25-51)8-11-41(34)60)56-61(42)37-14-18-57(19-15-37)29-32-12-20-58(21-13-32)47-53-27-36(28-54-47)44(63)55-45-48(2,3)46(49(45,4)5)64-38-10-9-35(26-52)40(50)24-38/h8-11,23-24,27-28,32,37,45-46H,6-7,12-22,29-30H2,1-5H3,(H,55,63).

What are the key properties of 2-[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]piperidin-1-yl]methyl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide?

2-[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]piperidin-1-yl]methyl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide has a molecular weight of 884.53 g/mol, XLogP of 7.22, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]piperidin-1-yl]methyl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 176984211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).