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

C43H46F2N12O4 — CID 170082563

IUPACN-[3-(difluoromethyl)-1-[4-[[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]prop-2-ynyl]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
SMILESO=C1CCN(c2cncc3c(C#CCN4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@H]%10C[C@@H]9CO%10)nc78)c(C(F)F)n6)CC5)CC4)cccc23)C(=O)N1
InChIInChI=1S/C43H46F2N12O4/c44-40(45)39-35(48-42(59)34-21-47-56-14-10-37(49-41(34)56)55-24-31-19-30(55)26-61-31)25-57(51-39)29-8-6-27(7-9-29)23-53-17-15-52(16-18-53)12-2-4-28-3-1-5-32-33(28)20-46-22-36(32)54-13-11-38(58)50-43(54)60/h1,3,5,10,14,20-22,25,27,29-31,40H,6-9,11-13,15-19,23-24,26H2,(H,48,59)(H,50,58,60)/t27?,29?,30-,31-/m1/s1
InChIKeyLQFYETNGNSDQJC-UHVOWXHCSA-N
MW832.92 g/mol
LogP4.49
Rot. Bonds9

About N-[3-(difluoromethyl)-1-[4-[[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]prop-2-ynyl]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]prop-2-ynyl]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 170082563) has the molecular formula C43H46F2N12O4 and a molecular weight of 832.92 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]prop-2-ynyl]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 NameN-[3-(difluoromethyl)-1-[4-[[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]prop-2-ynyl]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 CID170082563
Molecular FormulaC43H46F2N12O4
Molecular Weight832.92 g/mol
Exact Mass832.37
IUPAC NameN-[3-(difluoromethyl)-1-[4-[[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]prop-2-ynyl]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
SMILESO=C1CCN(c2cncc3c(C#CCN4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@H]%10C[C@@H]9CO%10)nc78)c(C(F)F)n6)CC5)CC4)cccc23)C(=O)N1
InChIInChI=1S/C43H46F2N12O4/c44-40(45)39-35(48-42(59)34-21-47-56-14-10-37(49-41(34)56)55-24-31-19-30(55)26-61-31)25-57(51-39)29-8-6-27(7-9-29)23-53-17-15-52(16-18-53)12-2-4-28-3-1-5-32-33(28)20-46-22-36(32)54-13-11-38(58)50-43(54)60/h1,3,5,10,14,20-22,25,27,29-31,40H,6-9,11-13,15-19,23-24,26H2,(H,48,59)(H,50,58,60)/t27?,29?,30-,31-/m1/s1
InChIKeyLQFYETNGNSDQJC-UHVOWXHCSA-N
XLogP4.49
TPSA158.36 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.92
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[3-(difluoromethyl)-1-[4-[[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]prop-2-ynyl]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 with MolForge

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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]prop-2-ynyl]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]prop-2-ynyl]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 170082563) is N-[3-(difluoromethyl)-1-[4-[[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]prop-2-ynyl]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]prop-2-ynyl]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]prop-2-ynyl]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(C#CCN4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@H]%10C[C@@H]9CO%10)nc78)c(C(F)F)n6)CC5)CC4)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]prop-2-ynyl]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 LQFYETNGNSDQJC-UHVOWXHCSA-N. The full InChI is InChI=1S/C43H46F2N12O4/c44-40(45)39-35(48-42(59)34-21-47-56-14-10-37(49-41(34)56)55-24-31-19-30(55)26-61-31)25-57(51-39)29-8-6-27(7-9-29)23-53-17-15-52(16-18-53)12-2-4-28-3-1-5-32-33(28)20-46-22-36(32)54-13-11-38(58)50-43(54)60/h1,3,5,10,14,20-22,25,27,29-31,40H,6-9,11-13,15-19,23-24,26H2,(H,48,59)(H,50,58,60)/t27?,29?,30-,31-/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]prop-2-ynyl]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]prop-2-ynyl]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 832.92 g/mol, XLogP of 4.49, 9 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]prop-2-ynyl]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 170082563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).