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

C43H49F2N9O5 — CID 155582652

IUPACN-[3-(difluoromethyl)-1-[4-[[5-[4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(CCCCCc1ccc(Oc2cccc3c2C(=O)NC(=O)C3)cc1)CC1CCC(n2cc(NC(=O)c3cnn4ccc(N5CCOCC5)nc34)c(C(F)F)n2)CC1
InChIInChI=1S/C43H49F2N9O5/c1-51(18-4-2-3-6-28-11-15-32(16-12-28)59-35-8-5-7-30-24-37(55)49-43(57)38(30)35)26-29-9-13-31(14-10-29)54-27-34(39(50-54)40(44)45)47-42(56)33-25-46-53-19-17-36(48-41(33)53)52-20-22-58-23-21-52/h5,7-8,11-12,15-17,19,25,27,29,31,40H,2-4,6,9-10,13-14,18,20-24,26H2,1H3,(H,47,56)(H,49,55,57)
InChIKeyKIVVBAXSXRPRJH-UHFFFAOYSA-N
MW809.92 g/mol
LogP6.63
Rot. Bonds15

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

N-[3-(difluoromethyl)-1-[4-[[5-[4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 155582652) has the molecular formula C43H49F2N9O5 and a molecular weight of 809.92 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[5-[4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-[4-[[5-[4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID155582652
Molecular FormulaC43H49F2N9O5
Molecular Weight809.92 g/mol
Exact Mass809.38
IUPAC NameN-[3-(difluoromethyl)-1-[4-[[5-[4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(CCCCCc1ccc(Oc2cccc3c2C(=O)NC(=O)C3)cc1)CC1CCC(n2cc(NC(=O)c3cnn4ccc(N5CCOCC5)nc34)c(C(F)F)n2)CC1
InChIInChI=1S/C43H49F2N9O5/c1-51(18-4-2-3-6-28-11-15-32(16-12-28)59-35-8-5-7-30-24-37(55)49-43(57)38(30)35)26-29-9-13-31(14-10-29)54-27-34(39(50-54)40(44)45)47-42(56)33-25-46-53-19-17-36(48-41(33)53)52-20-22-58-23-21-52/h5,7-8,11-12,15-17,19,25,27,29,31,40H,2-4,6,9-10,13-14,18,20-24,26H2,1H3,(H,47,56)(H,49,55,57)
InChIKeyKIVVBAXSXRPRJH-UHFFFAOYSA-N
XLogP6.63
TPSA148.22 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.92
LogP ≤ 56.63
H-Bond Donors ≤ 52
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-[4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentyl-methylamino]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-[4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentyl-methylamino]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-[4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 155582652) is N-[3-(difluoromethyl)-1-[4-[[5-[4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentyl-methylamino]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-[4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentyl-methylamino]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-[4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(CCCCCc1ccc(Oc2cccc3c2C(=O)NC(=O)C3)cc1)CC1CCC(n2cc(NC(=O)c3cnn4ccc(N5CCOCC5)nc34)c(C(F)F)n2)CC1.
What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[5-[4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is KIVVBAXSXRPRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49F2N9O5/c1-51(18-4-2-3-6-28-11-15-32(16-12-28)59-35-8-5-7-30-24-37(55)49-43(57)38(30)35)26-29-9-13-31(14-10-29)54-27-34(39(50-54)40(44)45)47-42(56)33-25-46-53-19-17-36(48-41(33)53)52-20-22-58-23-21-52/h5,7-8,11-12,15-17,19,25,27,29,31,40H,2-4,6,9-10,13-14,18,20-24,26H2,1H3,(H,47,56)(H,49,55,57).
What are the key properties of N-[3-(difluoromethyl)-1-[4-[[5-[4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(difluoromethyl)-1-[4-[[5-[4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 809.92 g/mol, XLogP of 6.63, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-[4-[[5-[4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 155582652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).