N-[3-(difluoromethyl)-1-[4-[[4-[[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]cyclobutyl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C45H52F2N12O4 — CID 170378532

About N-[3-(difluoromethyl)-1-[4-[[4-[[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]cyclobutyl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-[[4-[[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]cyclobutyl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 170378532) has the molecular formula C45H52F2N12O4 and a molecular weight of 862.99 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[4-[[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]cyclobutyl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-[4-[[4-[[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]cyclobutyl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 170378532
• Molecular Formula: C45H52F2N12O4
• Molecular Weight: 862.99 g/mol
• Exact Mass: 862.42
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[4-[[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]cyclobutyl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C1CCN(c2cncc3c(C4CC(CN5CCN(CC6CCC(n7cc(NC(=O)c8cnn9ccc(N%10C[C@H]%11C[C@@H]%10CO%11)nc89)c(C(F)F)n7)CC6)CC5)C4)cccc23)C(=O)N1
• InChI: InChI=1S/C45H52F2N12O4/c46-42(47)41-37(50-44(61)36-20-49-58-11-8-39(51-43(36)58)57-24-32-18-31(57)26-63-32)25-59(53-41)30-6-4-27(5-7-30)22-54-12-14-55(15-13-54)23-28-16-29(17-28)33-2-1-3-34-35(33)19-48-21-38(34)56-10-9-40(60)52-45(56)62/h1-3,8,11,19-21,25,27-32,42H,4-7,9-10,12-18,22-24,26H2,(H,50,61)(H,52,60,62)/t27?,28?,29?,30?,31-,32-/m1/s1
• InChIKey: AZLPDCOFRBRWND-KUPJPSJBSA-N
• XLogP: 5.63
• TPSA: 158.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.99
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[[4-[[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]cyclobutyl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[4-[[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]cyclobutyl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 170378532) is N-[3-(difluoromethyl)-1-[4-[[4-[[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]cyclobutyl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[[4-[[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]cyclobutyl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[4-[[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]cyclobutyl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C1CCN(c2cncc3c(C4CC(CN5CCN(CC6CCC(n7cc(NC(=O)c8cnn9ccc(N%10C[C@H]%11C[C@@H]%10CO%11)nc89)c(C(F)F)n7)CC6)CC5)C4)cccc23)C(=O)N1.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[4-[[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]cyclobutyl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is AZLPDCOFRBRWND-KUPJPSJBSA-N. The full InChI is InChI=1S/C45H52F2N12O4/c46-42(47)41-37(50-44(61)36-20-49-58-11-8-39(51-43(36)58)57-24-32-18-31(57)26-63-32)25-59(53-41)30-6-4-27(5-7-30)22-54-12-14-55(15-13-54)23-28-16-29(17-28)33-2-1-3-34-35(33)19-48-21-38(34)56-10-9-40(60)52-45(56)62/h1-3,8,11,19-21,25,27-32,42H,4-7,9-10,12-18,22-24,26H2,(H,50,61)(H,52,60,62)/t27?,28?,29?,30?,31-,32-/m1/s1.

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[4-[[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]cyclobutyl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-(difluoromethyl)-1-[4-[[4-[[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]cyclobutyl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 862.99 g/mol, XLogP of 5.63, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[[4-[[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]cyclobutyl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 170378532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).