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

C45H53F2N13O4 — CID 170083020

About N-[3-(difluoromethyl)-1-[4-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]piperidin-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-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]piperidin-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 170083020) has the molecular formula C45H53F2N13O4 and a molecular weight of 878.00 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]piperidin-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-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]piperidin-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: 170083020
• Molecular Formula: C45H53F2N13O4
• Molecular Weight: 878.00 g/mol
• Exact Mass: 877.43
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]piperidin-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(N4CCN(C5CCN(CC6CCC(n7cc(NC(=O)c8cnn9ccc(N%10C[C@H]%11C[C@@H]%10CO%11)nc89)c(C(F)F)n7)CC6)CC5)CC4)cccc23)C(=O)N1
• InChI: InChI=1S/C45H53F2N13O4/c46-42(47)41-36(50-44(62)35-22-49-59-15-10-39(51-43(35)59)58-25-32-20-31(58)27-64-32)26-60(53-41)30-6-4-28(5-7-30)24-54-12-8-29(9-13-54)55-16-18-56(19-17-55)37-3-1-2-33-34(37)21-48-23-38(33)57-14-11-40(61)52-45(57)63/h1-3,10,15,21-23,26,28-32,42H,4-9,11-14,16-20,24-25,27H2,(H,50,62)(H,52,61,63)/t28?,30?,31-,32-/m1/s1
• InChIKey: DTWBRWRIOFOVPF-YSIUUCSVSA-N
• XLogP: 5.11
• TPSA: 161.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.00
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]piperidin-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-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]piperidin-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 170083020) is N-[3-(difluoromethyl)-1-[4-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]piperidin-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-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]piperidin-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-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]piperidin-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(N4CCN(C5CCN(CC6CCC(n7cc(NC(=O)c8cnn9ccc(N%10C[C@H]%11C[C@@H]%10CO%11)nc89)c(C(F)F)n7)CC6)CC5)CC4)cccc23)C(=O)N1.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]piperidin-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 DTWBRWRIOFOVPF-YSIUUCSVSA-N. The full InChI is InChI=1S/C45H53F2N13O4/c46-42(47)41-36(50-44(62)35-22-49-59-15-10-39(51-43(35)59)58-25-32-20-31(58)27-64-32)26-60(53-41)30-6-4-28(5-7-30)24-54-12-8-29(9-13-54)55-16-18-56(19-17-55)37-3-1-2-33-34(37)21-48-23-38(33)57-14-11-40(61)52-45(57)63/h1-3,10,15,21-23,26,28-32,42H,4-9,11-14,16-20,24-25,27H2,(H,50,62)(H,52,61,63)/t28?,30?,31-,32-/m1/s1.

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]piperidin-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-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]piperidin-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 878.00 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]piperidin-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 170083020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).