2-[3-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyridine-2-carbonyl]amino]propyl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide

C51H53ClN10O5 — CID 177123533

About 2-[3-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyridine-2-carbonyl]amino]propyl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide

2-[3-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyridine-2-carbonyl]amino]propyl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide (PubChem CID 177123533) has the molecular formula C51H53ClN10O5 and a molecular weight of 921.50 g/mol. Its IUPAC name is 2-[3-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyridine-2-carbonyl]amino]propyl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[3-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyridine-2-carbonyl]amino]propyl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide
• PubChem CID: 177123533
• Molecular Formula: C51H53ClN10O5
• Molecular Weight: 921.50 g/mol
• Exact Mass: 920.39
• IUPAC Name: 2-[3-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyridine-2-carbonyl]amino]propyl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide
• SMILES: CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)NCCCc6ncc(C(=O)NC7C(C)(C)C(Oc8ccc(C#N)c(Cl)c8)C7(C)C)cn6)nc5)ncc34)nn2C2CCOCC2)C1
• InChI: InChI=1S/C51H53ClN10O5/c1-30(63)61-19-15-43-39(29-61)45(60-62(43)35-16-20-66-21-17-35)37-9-6-8-31-22-42(56-28-38(31)37)33-12-14-41(55-25-33)47(65)54-18-7-10-44-57-26-34(27-58-44)46(64)59-48-50(2,3)49(51(48,4)5)67-36-13-11-32(24-53)40(52)23-36/h6,8-9,11-14,22-23,25-28,35,48-49H,7,10,15-21,29H2,1-5H3,(H,54,65)(H,59,64)
• InChIKey: FFCVQZGRTLQGJK-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 190.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.50
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyridine-2-carbonyl]amino]propyl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide?

The IUPAC name of 2-[3-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyridine-2-carbonyl]amino]propyl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide (CID 177123533) is 2-[3-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyridine-2-carbonyl]amino]propyl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[3-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyridine-2-carbonyl]amino]propyl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide?

The canonical SMILES for 2-[3-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyridine-2-carbonyl]amino]propyl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide is CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)NCCCc6ncc(C(=O)NC7C(C)(C)C(Oc8ccc(C#N)c(Cl)c8)C7(C)C)cn6)nc5)ncc34)nn2C2CCOCC2)C1.

What is the InChIKey of 2-[3-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyridine-2-carbonyl]amino]propyl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide?

The InChIKey is FFCVQZGRTLQGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H53ClN10O5/c1-30(63)61-19-15-43-39(29-61)45(60-62(43)35-16-20-66-21-17-35)37-9-6-8-31-22-42(56-28-38(31)37)33-12-14-41(55-25-33)47(65)54-18-7-10-44-57-26-34(27-58-44)46(64)59-48-50(2,3)49(51(48,4)5)67-36-13-11-32(24-53)40(52)23-36/h6,8-9,11-14,22-23,25-28,35,48-49H,7,10,15-21,29H2,1-5H3,(H,54,65)(H,59,64).

What are the key properties of 2-[3-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyridine-2-carbonyl]amino]propyl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide?

2-[3-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyridine-2-carbonyl]amino]propyl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide has a molecular weight of 921.50 g/mol, XLogP of 7.71, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyridine-2-carbonyl]amino]propyl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 177123533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).