N-[3-(difluoromethyl)-1-[4-[[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]cyclobutyl]oxypiperidin-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

C45H51F2N11O5 — CID 170082297

About N-[3-(difluoromethyl)-1-[4-[[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]cyclobutyl]oxypiperidin-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]oxypiperidin-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 170082297) has the molecular formula C45H51F2N11O5 and a molecular weight of 863.97 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]oxypiperidin-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]oxypiperidin-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: 170082297
• Molecular Formula: C45H51F2N11O5
• Molecular Weight: 863.97 g/mol
• Exact Mass: 863.40
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]cyclobutyl]oxypiperidin-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(OC5CCN(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/C45H51F2N11O5/c46-42(47)41-37(50-44(60)36-20-49-57-15-10-39(51-43(36)57)56-23-32-18-29(56)25-62-32)24-58(53-41)28-6-4-26(5-7-28)22-54-12-8-30(9-13-54)63-31-16-27(17-31)33-2-1-3-34-35(33)19-48-21-38(34)55-14-11-40(59)52-45(55)61/h1-3,10,15,19-21,24,26-32,42H,4-9,11-14,16-18,22-23,25H2,(H,50,60)(H,52,59,61)/t26?,27?,28?,29-,31?,32-/m1/s1
• InChIKey: ZQCTUYKWYHHFDB-ZRQYZPRMSA-N
• XLogP: 6.25
• TPSA: 164.35 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	863.97
LogP ≤ 5	6.25
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]oxypiperidin-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]oxypiperidin-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 170082297) is N-[3-(difluoromethyl)-1-[4-[[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]cyclobutyl]oxypiperidin-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]oxypiperidin-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]oxypiperidin-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(OC5CCN(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]oxypiperidin-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 ZQCTUYKWYHHFDB-ZRQYZPRMSA-N. The full InChI is InChI=1S/C45H51F2N11O5/c46-42(47)41-37(50-44(60)36-20-49-57-15-10-39(51-43(36)57)56-23-32-18-29(56)25-62-32)24-58(53-41)28-6-4-26(5-7-28)22-54-12-8-30(9-13-54)63-31-16-27(17-31)33-2-1-3-34-35(33)19-48-21-38(34)55-14-11-40(59)52-45(55)61/h1-3,10,15,19-21,24,26-32,42H,4-9,11-14,16-18,22-23,25H2,(H,50,60)(H,52,59,61)/t26?,27?,28?,29-,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]oxypiperidin-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]oxypiperidin-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 863.97 g/mol, XLogP of 6.25, 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]oxypiperidin-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 170082297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).