4-[1-[(3,4-difluorophenyl)methylamino]isoquinolin-6-yl]-6-[2-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide

C37H33F3N6O2 — CID 176624161

IUPAC4-[1-[(3,4-difluorophenyl)methylamino]isoquinolin-6-yl]-6-[2-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide
SMILESCc1nnc(-c2c(CCc3ccc(F)cc3)nc(CC(C)C)c(C(N)=O)c2-c2ccc3c(NCc4ccc(F)c(F)c4)nccc3c2)o1
InChIInChI=1S/C37H33F3N6O2/c1-20(2)16-31-33(35(41)47)32(34(37-46-45-21(3)48-37)30(44-31)13-7-22-4-9-26(38)10-5-22)25-8-11-27-24(18-25)14-15-42-36(27)43-19-23-6-12-28(39)29(40)17-23/h4-6,8-12,14-15,17-18,20H,7,13,16,19H2,1-3H3,(H2,41,47)(H,42,43)
InChIKeyAOPCHSHKQBQHBF-UHFFFAOYSA-N
MW650.71 g/mol
LogP7.77
Rot. Bonds11

About 4-[1-[(3,4-difluorophenyl)methylamino]isoquinolin-6-yl]-6-[2-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide

4-[1-[(3,4-difluorophenyl)methylamino]isoquinolin-6-yl]-6-[2-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide (PubChem CID 176624161) has the molecular formula C37H33F3N6O2 and a molecular weight of 650.71 g/mol. Its IUPAC name is 4-[1-[(3,4-difluorophenyl)methylamino]isoquinolin-6-yl]-6-[2-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[1-[(3,4-difluorophenyl)methylamino]isoquinolin-6-yl]-6-[2-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide
PubChem CID176624161
Molecular FormulaC37H33F3N6O2
Molecular Weight650.71 g/mol
Exact Mass650.26
IUPAC Name4-[1-[(3,4-difluorophenyl)methylamino]isoquinolin-6-yl]-6-[2-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide
SMILESCc1nnc(-c2c(CCc3ccc(F)cc3)nc(CC(C)C)c(C(N)=O)c2-c2ccc3c(NCc4ccc(F)c(F)c4)nccc3c2)o1
InChIInChI=1S/C37H33F3N6O2/c1-20(2)16-31-33(35(41)47)32(34(37-46-45-21(3)48-37)30(44-31)13-7-22-4-9-26(38)10-5-22)25-8-11-27-24(18-25)14-15-42-36(27)43-19-23-6-12-28(39)29(40)17-23/h4-6,8-12,14-15,17-18,20H,7,13,16,19H2,1-3H3,(H2,41,47)(H,42,43)
InChIKeyAOPCHSHKQBQHBF-UHFFFAOYSA-N
XLogP7.77
TPSA119.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.71
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[1-[(3,4-difluorophenyl)methylamino]isoquinolin-6-yl]-6-[2-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3,4-difluorophenyl)methylamino]isoquinolin-6-yl]-6-[2-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide?
The IUPAC name of 4-[1-[(3,4-difluorophenyl)methylamino]isoquinolin-6-yl]-6-[2-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide (CID 176624161) is 4-[1-[(3,4-difluorophenyl)methylamino]isoquinolin-6-yl]-6-[2-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide.
What is the SMILES notation for 4-[1-[(3,4-difluorophenyl)methylamino]isoquinolin-6-yl]-6-[2-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide?
The canonical SMILES for 4-[1-[(3,4-difluorophenyl)methylamino]isoquinolin-6-yl]-6-[2-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide is Cc1nnc(-c2c(CCc3ccc(F)cc3)nc(CC(C)C)c(C(N)=O)c2-c2ccc3c(NCc4ccc(F)c(F)c4)nccc3c2)o1.
What is the InChIKey of 4-[1-[(3,4-difluorophenyl)methylamino]isoquinolin-6-yl]-6-[2-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide?
The InChIKey is AOPCHSHKQBQHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F3N6O2/c1-20(2)16-31-33(35(41)47)32(34(37-46-45-21(3)48-37)30(44-31)13-7-22-4-9-26(38)10-5-22)25-8-11-27-24(18-25)14-15-42-36(27)43-19-23-6-12-28(39)29(40)17-23/h4-6,8-12,14-15,17-18,20H,7,13,16,19H2,1-3H3,(H2,41,47)(H,42,43).
What are the key properties of 4-[1-[(3,4-difluorophenyl)methylamino]isoquinolin-6-yl]-6-[2-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide?
4-[1-[(3,4-difluorophenyl)methylamino]isoquinolin-6-yl]-6-[2-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide has a molecular weight of 650.71 g/mol, XLogP of 7.77, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3,4-difluorophenyl)methylamino]isoquinolin-6-yl]-6-[2-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide is sourced from PubChem (CID 176624161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).