N-[3-(difluoromethyl)-1-[4-[[5-[2-[(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 155582618

IUPACN-[3-(difluoromethyl)-1-[4-[[5-[2-[(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(Oc3ccccc3CCCCCNCC3CCC(n4cc(NC(=O)c5cnn6ccc(N7CCOCC7)nc56)c(C(F)F)n4)CC3)c2C(=O)N1
InChIInChI=1S/C42H47F2N9O5/c43-39(44)38-32(47-41(55)31-25-46-52-18-16-35(48-40(31)52)51-19-21-57-22-20-51)26-53(50-38)30-14-12-27(13-15-30)24-45-17-5-1-2-7-28-8-3-4-10-33(28)58-34-11-6-9-29-23-36(54)49-42(56)37(29)34/h3-4,6,8-11,16,18,25-27,30,39,45H,1-2,5,7,12-15,17,19-24H2,(H,47,55)(H,49,54,56)
InChIKeyRFOOYNGTQFCFAD-UHFFFAOYSA-N
MW795.89 g/mol
LogP6.29
Rot. Bonds15

About N-[3-(difluoromethyl)-1-[4-[[5-[2-[(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-[2-[(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 155582618) has the molecular formula C42H47F2N9O5 and a molecular weight of 795.89 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[5-[2-[(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-[2-[(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 CID155582618
Molecular FormulaC42H47F2N9O5
Molecular Weight795.89 g/mol
Exact Mass795.37
IUPAC NameN-[3-(difluoromethyl)-1-[4-[[5-[2-[(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(Oc3ccccc3CCCCCNCC3CCC(n4cc(NC(=O)c5cnn6ccc(N7CCOCC7)nc56)c(C(F)F)n4)CC3)c2C(=O)N1
InChIInChI=1S/C42H47F2N9O5/c43-39(44)38-32(47-41(55)31-25-46-52-18-16-35(48-40(31)52)51-19-21-57-22-20-51)26-53(50-38)30-14-12-27(13-15-30)24-45-17-5-1-2-7-28-8-3-4-10-33(28)58-34-11-6-9-29-23-36(54)49-42(56)37(29)34/h3-4,6,8-11,16,18,25-27,30,39,45H,1-2,5,7,12-15,17,19-24H2,(H,47,55)(H,49,54,56)
InChIKeyRFOOYNGTQFCFAD-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-[2-[(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-[2-[(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-[2-[(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 155582618) is N-[3-(difluoromethyl)-1-[4-[[5-[2-[(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-[2-[(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-[2-[(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(Oc3ccccc3CCCCCNCC3CCC(n4cc(NC(=O)c5cnn6ccc(N7CCOCC7)nc56)c(C(F)F)n4)CC3)c2C(=O)N1.
What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[5-[2-[(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 RFOOYNGTQFCFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47F2N9O5/c43-39(44)38-32(47-41(55)31-25-46-52-18-16-35(48-40(31)52)51-19-21-57-22-20-51)26-53(50-38)30-14-12-27(13-15-30)24-45-17-5-1-2-7-28-8-3-4-10-33(28)58-34-11-6-9-29-23-36(54)49-42(56)37(29)34/h3-4,6,8-11,16,18,25-27,30,39,45H,1-2,5,7,12-15,17,19-24H2,(H,47,55)(H,49,54,56).
What are the key properties of N-[3-(difluoromethyl)-1-[4-[[5-[2-[(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-[2-[(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-[2-[(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 155582618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).