2-[6-[[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-5-carboxamide;2-chloro-4-[(2,2,4,4-tetramethylcyclobutyl)methyl]benzonitrile

C53H60ClN11O3 — CID 176983454

About 2-[6-[[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-5-carboxamide;2-chloro-4-[(2,2,4,4-tetramethylcyclobutyl)methyl]benzonitrile

2-[6-[[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-5-carboxamide;2-chloro-4-[(2,2,4,4-tetramethylcyclobutyl)methyl]benzonitrile (PubChem CID 176983454) has the molecular formula C53H60ClN11O3 and a molecular weight of 934.59 g/mol. Its IUPAC name is 2-[6-[[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-5-carboxamide;2-chloro-4-[(2,2,4,4-tetramethylcyclobutyl)methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[6-[[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-5-carboxamide;2-chloro-4-[(2,2,4,4-tetramethylcyclobutyl)methyl]benzonitrile
• PubChem CID: 176983454
• Molecular Formula: C53H60ClN11O3
• Molecular Weight: 934.59 g/mol
• Exact Mass: 933.46
• IUPAC Name: 2-[6-[[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-5-carboxamide;2-chloro-4-[(2,2,4,4-tetramethylcyclobutyl)methyl]benzonitrile
• SMILES: CC(=O)N1CCc2c(c(-c3cccc4cc(-c5cnn(CC6CC7(C6)CN(c6ncc(C(N)=O)cn6)C7)c5)ncc34)nn2C2CCOCC2)C1.CC1(C)CC(C)(C)C1Cc1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C37H40N10O3.C16H20ClN/c1-23(48)44-8-5-33-31(20-44)34(43-47(33)28-6-9-50-10-7-28)29-4-2-3-25-11-32(39-17-30(25)29)27-16-42-46(19-27)18-24-12-37(13-24)21-45(22-37)36-40-14-26(15-41-36)35(38)49;1-15(2)10-16(3,4)14(15)8-11-5-6-12(9-18)13(17)7-11/h2-4,11,14-17,19,24,28H,5-10,12-13,18,20-22H2,1H3,(H2,38,49);5-7,14H,8,10H2,1-4H3
• InChIKey: MYPMQIMBHZJDLF-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 173.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.59
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-5-carboxamide;2-chloro-4-[(2,2,4,4-tetramethylcyclobutyl)methyl]benzonitrile?

The IUPAC name of 2-[6-[[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-5-carboxamide;2-chloro-4-[(2,2,4,4-tetramethylcyclobutyl)methyl]benzonitrile (CID 176983454) is 2-[6-[[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-5-carboxamide;2-chloro-4-[(2,2,4,4-tetramethylcyclobutyl)methyl]benzonitrile.

What is the SMILES notation for 2-[6-[[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-5-carboxamide;2-chloro-4-[(2,2,4,4-tetramethylcyclobutyl)methyl]benzonitrile?

The canonical SMILES for 2-[6-[[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-5-carboxamide;2-chloro-4-[(2,2,4,4-tetramethylcyclobutyl)methyl]benzonitrile is CC(=O)N1CCc2c(c(-c3cccc4cc(-c5cnn(CC6CC7(C6)CN(c6ncc(C(N)=O)cn6)C7)c5)ncc34)nn2C2CCOCC2)C1.CC1(C)CC(C)(C)C1Cc1ccc(C#N)c(Cl)c1.

What is the InChIKey of 2-[6-[[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-5-carboxamide;2-chloro-4-[(2,2,4,4-tetramethylcyclobutyl)methyl]benzonitrile?

The InChIKey is MYPMQIMBHZJDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N10O3.C16H20ClN/c1-23(48)44-8-5-33-31(20-44)34(43-47(33)28-6-9-50-10-7-28)29-4-2-3-25-11-32(39-17-30(25)29)27-16-42-46(19-27)18-24-12-37(13-24)21-45(22-37)36-40-14-26(15-41-36)35(38)49;1-15(2)10-16(3,4)14(15)8-11-5-6-12(9-18)13(17)7-11/h2-4,11,14-17,19,24,28H,5-10,12-13,18,20-22H2,1H3,(H2,38,49);5-7,14H,8,10H2,1-4H3.

What are the key properties of 2-[6-[[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-5-carboxamide;2-chloro-4-[(2,2,4,4-tetramethylcyclobutyl)methyl]benzonitrile?

2-[6-[[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-5-carboxamide;2-chloro-4-[(2,2,4,4-tetramethylcyclobutyl)methyl]benzonitrile has a molecular weight of 934.59 g/mol, XLogP of 8.85, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-5-carboxamide;2-chloro-4-[(2,2,4,4-tetramethylcyclobutyl)methyl]benzonitrile is sourced from PubChem (CID 176983454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).