N-[3-(difluoromethyl)-1-[4-[[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]prop-2-ynoxy]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

C44H47F2N11O5 — CID 163399943

IUPACN-[3-(difluoromethyl)-1-[4-[[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]prop-2-ynoxy]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
SMILESO=C1CCN(c2cncc3cc(C#CCOC4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@H]%10C[C@@H]9CO%10)nc78)c(C(F)F)n6)CC5)CC4)ccc23)C(=O)N1
InChIInChI=1S/C44H47F2N11O5/c45-41(46)40-36(49-43(59)35-21-48-56-16-11-38(50-42(35)56)55-24-33-19-31(55)26-62-33)25-57(52-40)30-6-3-28(4-7-30)23-53-13-9-32(10-14-53)61-17-1-2-27-5-8-34-29(18-27)20-47-22-37(34)54-15-12-39(58)51-44(54)60/h5,8,11,16,18,20-22,25,28,30-33,41H,3-4,6-7,9-10,12-15,17,19,23-24,26H2,(H,49,59)(H,51,58,60)/t28?,30?,31-,33-/m1/s1
InChIKeyCOXORJRFOJGHKO-SEWVVZLWSA-N
MW847.93 g/mol
LogP5.35
Rot. Bonds10

About N-[3-(difluoromethyl)-1-[4-[[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]prop-2-ynoxy]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-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]prop-2-ynoxy]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 163399943) has the molecular formula C44H47F2N11O5 and a molecular weight of 847.93 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]prop-2-ynoxy]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 NameN-[3-(difluoromethyl)-1-[4-[[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]prop-2-ynoxy]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 CID163399943
Molecular FormulaC44H47F2N11O5
Molecular Weight847.93 g/mol
Exact Mass847.37
IUPAC NameN-[3-(difluoromethyl)-1-[4-[[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]prop-2-ynoxy]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
SMILESO=C1CCN(c2cncc3cc(C#CCOC4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@H]%10C[C@@H]9CO%10)nc78)c(C(F)F)n6)CC5)CC4)ccc23)C(=O)N1
InChIInChI=1S/C44H47F2N11O5/c45-41(46)40-36(49-43(59)35-21-48-56-16-11-38(50-42(35)56)55-24-33-19-31(55)26-62-33)25-57(52-40)30-6-3-28(4-7-30)23-53-13-9-32(10-14-53)61-17-1-2-27-5-8-34-29(18-27)20-47-22-37(34)54-15-12-39(58)51-44(54)60/h5,8,11,16,18,20-22,25,28,30-33,41H,3-4,6-7,9-10,12-15,17,19,23-24,26H2,(H,49,59)(H,51,58,60)/t28?,30?,31-,33-/m1/s1
InChIKeyCOXORJRFOJGHKO-SEWVVZLWSA-N
XLogP5.35
TPSA164.35 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.93
LogP ≤ 55.35
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-7-yl]prop-2-ynoxy]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 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-7-yl]prop-2-ynoxy]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-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]prop-2-ynoxy]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 163399943) is N-[3-(difluoromethyl)-1-[4-[[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]prop-2-ynoxy]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-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]prop-2-ynoxy]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-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]prop-2-ynoxy]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(c2cncc3cc(C#CCOC4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@H]%10C[C@@H]9CO%10)nc78)c(C(F)F)n6)CC5)CC4)ccc23)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-7-yl]prop-2-ynoxy]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 COXORJRFOJGHKO-SEWVVZLWSA-N. The full InChI is InChI=1S/C44H47F2N11O5/c45-41(46)40-36(49-43(59)35-21-48-56-16-11-38(50-42(35)56)55-24-33-19-31(55)26-62-33)25-57(52-40)30-6-3-28(4-7-30)23-53-13-9-32(10-14-53)61-17-1-2-27-5-8-34-29(18-27)20-47-22-37(34)54-15-12-39(58)51-44(54)60/h5,8,11,16,18,20-22,25,28,30-33,41H,3-4,6-7,9-10,12-15,17,19,23-24,26H2,(H,49,59)(H,51,58,60)/t28?,30?,31-,33-/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-7-yl]prop-2-ynoxy]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-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]prop-2-ynoxy]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 847.93 g/mol, XLogP of 5.35, 10 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-7-yl]prop-2-ynoxy]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 163399943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).