N-[2-[4-[[3-[3-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)pyrazolo[1,5-a]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C44H53F3N8O6 — CID 155449231

IUPACN-[2-[4-[[3-[3-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)pyrazolo[1,5-a]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCN(CCCOCCCNc1cccc2c1C(=O)N(C1CCCNC1=O)C2=O)CC1CCC(c2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(C(C)(C)O)cn3n2)CC1
InChIInChI=1S/C44H53F3N8O6/c1-43(2,60)31-26-54-29(24-35(31)51-39(56)33-11-5-13-37(50-33)44(45,46)47)23-34(52-54)28-16-14-27(15-17-28)25-53(3)20-8-22-61-21-7-19-48-32-10-4-9-30-38(32)42(59)55(41(30)58)36-12-6-18-49-40(36)57/h4-5,9-11,13,23-24,26-28,36,48,60H,6-8,12,14-22,25H2,1-3H3,(H,49,57)(H,51,56)
InChIKeyHZGAPLIBDSCRAA-UHFFFAOYSA-N
MW846.95 g/mol
LogP6.22
Rot. Bonds16

About N-[2-[4-[[3-[3-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)pyrazolo[1,5-a]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[4-[[3-[3-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)pyrazolo[1,5-a]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 155449231) has the molecular formula C44H53F3N8O6 and a molecular weight of 846.95 g/mol. Its IUPAC name is N-[2-[4-[[3-[3-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)pyrazolo[1,5-a]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[[3-[3-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)pyrazolo[1,5-a]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID155449231
Molecular FormulaC44H53F3N8O6
Molecular Weight846.95 g/mol
Exact Mass846.40
IUPAC NameN-[2-[4-[[3-[3-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)pyrazolo[1,5-a]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCN(CCCOCCCNc1cccc2c1C(=O)N(C1CCCNC1=O)C2=O)CC1CCC(c2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(C(C)(C)O)cn3n2)CC1
InChIInChI=1S/C44H53F3N8O6/c1-43(2,60)31-26-54-29(24-35(31)51-39(56)33-11-5-13-37(50-33)44(45,46)47)23-34(52-54)28-16-14-27(15-17-28)25-53(3)20-8-22-61-21-7-19-48-32-10-4-9-30-38(32)42(59)55(41(30)58)36-12-6-18-49-40(36)57/h4-5,9-11,13,23-24,26-28,36,48,60H,6-8,12,14-22,25H2,1-3H3,(H,49,57)(H,51,56)
InChIKeyHZGAPLIBDSCRAA-UHFFFAOYSA-N
XLogP6.22
TPSA170.50 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.95
LogP ≤ 56.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[2-[4-[[3-[3-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)pyrazolo[1,5-a]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[3-[3-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)pyrazolo[1,5-a]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[4-[[3-[3-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)pyrazolo[1,5-a]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 155449231) is N-[2-[4-[[3-[3-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)pyrazolo[1,5-a]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[4-[[3-[3-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)pyrazolo[1,5-a]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[4-[[3-[3-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)pyrazolo[1,5-a]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CN(CCCOCCCNc1cccc2c1C(=O)N(C1CCCNC1=O)C2=O)CC1CCC(c2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(C(C)(C)O)cn3n2)CC1.
What is the InChIKey of N-[2-[4-[[3-[3-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)pyrazolo[1,5-a]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is HZGAPLIBDSCRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53F3N8O6/c1-43(2,60)31-26-54-29(24-35(31)51-39(56)33-11-5-13-37(50-33)44(45,46)47)23-34(52-54)28-16-14-27(15-17-28)25-53(3)20-8-22-61-21-7-19-48-32-10-4-9-30-38(32)42(59)55(41(30)58)36-12-6-18-49-40(36)57/h4-5,9-11,13,23-24,26-28,36,48,60H,6-8,12,14-22,25H2,1-3H3,(H,49,57)(H,51,56).
What are the key properties of N-[2-[4-[[3-[3-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)pyrazolo[1,5-a]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[4-[[3-[3-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)pyrazolo[1,5-a]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 846.95 g/mol, XLogP of 6.22, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[3-[3-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)pyrazolo[1,5-a]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 155449231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).