N-[3-(difluoromethyl)-1-[4-[[5-[3-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C42H47F2N9O5 — CID 155582556

IUPACN-[3-(difluoromethyl)-1-[4-[[5-[3-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C1Cc2cccc(Oc3cccc(CCCCCNCC4CCC(n5cc(NC(=O)c6cnn7ccc(N8CCOCC8)nc67)c(C(F)F)n5)CC4)c3)c2C(=O)N1
InChIInChI=1S/C42H47F2N9O5/c43-39(44)38-33(47-41(55)32-25-46-52-17-15-35(48-40(32)52)51-18-20-57-21-19-51)26-53(50-38)30-13-11-28(12-14-30)24-45-16-3-1-2-6-27-7-4-9-31(22-27)58-34-10-5-8-29-23-36(54)49-42(56)37(29)34/h4-5,7-10,15,17,22,25-26,28,30,39,45H,1-3,6,11-14,16,18-21,23-24H2,(H,47,55)(H,49,54,56)
InChIKeyQGOQKXVRLBPLMI-UHFFFAOYSA-N
MW795.89 g/mol
LogP6.29
Rot. Bonds15

About N-[3-(difluoromethyl)-1-[4-[[5-[3-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-[[5-[3-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 155582556) has the molecular formula C42H47F2N9O5 and a molecular weight of 795.89 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[5-[3-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-[4-[[5-[3-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID155582556
Molecular FormulaC42H47F2N9O5
Molecular Weight795.89 g/mol
Exact Mass795.37
IUPAC NameN-[3-(difluoromethyl)-1-[4-[[5-[3-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C1Cc2cccc(Oc3cccc(CCCCCNCC4CCC(n5cc(NC(=O)c6cnn7ccc(N8CCOCC8)nc67)c(C(F)F)n5)CC4)c3)c2C(=O)N1
InChIInChI=1S/C42H47F2N9O5/c43-39(44)38-33(47-41(55)32-25-46-52-17-15-35(48-40(32)52)51-18-20-57-21-19-51)26-53(50-38)30-13-11-28(12-14-30)24-45-16-3-1-2-6-27-7-4-9-31(22-27)58-34-10-5-8-29-23-36(54)49-42(56)37(29)34/h4-5,7-10,15,17,22,25-26,28,30,39,45H,1-3,6,11-14,16,18-21,23-24H2,(H,47,55)(H,49,54,56)
InChIKeyQGOQKXVRLBPLMI-UHFFFAOYSA-N
XLogP6.29
TPSA157.01 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.89
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[3-(difluoromethyl)-1-[4-[[5-[3-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[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-[[5-[3-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[5-[3-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 155582556) is N-[3-(difluoromethyl)-1-[4-[[5-[3-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[[5-[3-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[5-[3-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C1Cc2cccc(Oc3cccc(CCCCCNCC4CCC(n5cc(NC(=O)c6cnn7ccc(N8CCOCC8)nc67)c(C(F)F)n5)CC4)c3)c2C(=O)N1.
What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[5-[3-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is QGOQKXVRLBPLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47F2N9O5/c43-39(44)38-33(47-41(55)32-25-46-52-17-15-35(48-40(32)52)51-18-20-57-21-19-51)26-53(50-38)30-13-11-28(12-14-30)24-45-16-3-1-2-6-27-7-4-9-31(22-27)58-34-10-5-8-29-23-36(54)49-42(56)37(29)34/h4-5,7-10,15,17,22,25-26,28,30,39,45H,1-3,6,11-14,16,18-21,23-24H2,(H,47,55)(H,49,54,56).
What are the key properties of N-[3-(difluoromethyl)-1-[4-[[5-[3-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(difluoromethyl)-1-[4-[[5-[3-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 795.89 g/mol, XLogP of 6.29, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-[4-[[5-[3-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 155582556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).