N-[(6-amino-4-ethoxy-2-methyl-3-pyridinyl)methyl]-3-[5-(2,4-difluorophenyl)-2-methylphenyl]-1-oxo-2,3-dihydroisoindole-5-carboxamide

C31H28F2N4O3 — CID 135219191

IUPACN-[(6-amino-4-ethoxy-2-methyl-3-pyridinyl)methyl]-3-[5-(2,4-difluorophenyl)-2-methylphenyl]-1-oxo-2,3-dihydroisoindole-5-carboxamide
SMILESCCOc1cc(N)nc(C)c1CNC(=O)c1ccc2c(c1)C(c1cc(-c3ccc(F)cc3F)ccc1C)NC2=O
InChIInChI=1S/C31H28F2N4O3/c1-4-40-27-14-28(34)36-17(3)25(27)15-35-30(38)19-7-9-22-24(12-19)29(37-31(22)39)23-11-18(6-5-16(23)2)21-10-8-20(32)13-26(21)33/h5-14,29H,4,15H2,1-3H3,(H2,34,36)(H,35,38)(H,37,39)
InChIKeyVYTHPACISUPNFR-UHFFFAOYSA-N
MW542.59 g/mol
LogP5.39
Rot. Bonds7

About N-[(6-amino-4-ethoxy-2-methyl-3-pyridinyl)methyl]-3-[5-(2,4-difluorophenyl)-2-methylphenyl]-1-oxo-2,3-dihydroisoindole-5-carboxamide

N-[(6-amino-4-ethoxy-2-methyl-3-pyridinyl)methyl]-3-[5-(2,4-difluorophenyl)-2-methylphenyl]-1-oxo-2,3-dihydroisoindole-5-carboxamide (PubChem CID 135219191) has the molecular formula C31H28F2N4O3 and a molecular weight of 542.59 g/mol. Its IUPAC name is N-[(6-amino-4-ethoxy-2-methyl-3-pyridinyl)methyl]-3-[5-(2,4-difluorophenyl)-2-methylphenyl]-1-oxo-2,3-dihydroisoindole-5-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-4-ethoxy-2-methyl-3-pyridinyl)methyl]-3-[5-(2,4-difluorophenyl)-2-methylphenyl]-1-oxo-2,3-dihydroisoindole-5-carboxamide
PubChem CID135219191
Molecular FormulaC31H28F2N4O3
Molecular Weight542.59 g/mol
Exact Mass542.21
IUPAC NameN-[(6-amino-4-ethoxy-2-methyl-3-pyridinyl)methyl]-3-[5-(2,4-difluorophenyl)-2-methylphenyl]-1-oxo-2,3-dihydroisoindole-5-carboxamide
SMILESCCOc1cc(N)nc(C)c1CNC(=O)c1ccc2c(c1)C(c1cc(-c3ccc(F)cc3F)ccc1C)NC2=O
InChIInChI=1S/C31H28F2N4O3/c1-4-40-27-14-28(34)36-17(3)25(27)15-35-30(38)19-7-9-22-24(12-19)29(37-31(22)39)23-11-18(6-5-16(23)2)21-10-8-20(32)13-26(21)33/h5-14,29H,4,15H2,1-3H3,(H2,34,36)(H,35,38)(H,37,39)
InChIKeyVYTHPACISUPNFR-UHFFFAOYSA-N
XLogP5.39
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.59
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-4-ethoxy-2-methyl-3-pyridinyl)methyl]-3-[5-(2,4-difluorophenyl)-2-methylphenyl]-1-oxo-2,3-dihydroisoindole-5-carboxamide?
The IUPAC name of N-[(6-amino-4-ethoxy-2-methyl-3-pyridinyl)methyl]-3-[5-(2,4-difluorophenyl)-2-methylphenyl]-1-oxo-2,3-dihydroisoindole-5-carboxamide (CID 135219191) is N-[(6-amino-4-ethoxy-2-methyl-3-pyridinyl)methyl]-3-[5-(2,4-difluorophenyl)-2-methylphenyl]-1-oxo-2,3-dihydroisoindole-5-carboxamide.
What is the SMILES notation for N-[(6-amino-4-ethoxy-2-methyl-3-pyridinyl)methyl]-3-[5-(2,4-difluorophenyl)-2-methylphenyl]-1-oxo-2,3-dihydroisoindole-5-carboxamide?
The canonical SMILES for N-[(6-amino-4-ethoxy-2-methyl-3-pyridinyl)methyl]-3-[5-(2,4-difluorophenyl)-2-methylphenyl]-1-oxo-2,3-dihydroisoindole-5-carboxamide is CCOc1cc(N)nc(C)c1CNC(=O)c1ccc2c(c1)C(c1cc(-c3ccc(F)cc3F)ccc1C)NC2=O.
What is the InChIKey of N-[(6-amino-4-ethoxy-2-methyl-3-pyridinyl)methyl]-3-[5-(2,4-difluorophenyl)-2-methylphenyl]-1-oxo-2,3-dihydroisoindole-5-carboxamide?
The InChIKey is VYTHPACISUPNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N4O3/c1-4-40-27-14-28(34)36-17(3)25(27)15-35-30(38)19-7-9-22-24(12-19)29(37-31(22)39)23-11-18(6-5-16(23)2)21-10-8-20(32)13-26(21)33/h5-14,29H,4,15H2,1-3H3,(H2,34,36)(H,35,38)(H,37,39).
What are the key properties of N-[(6-amino-4-ethoxy-2-methyl-3-pyridinyl)methyl]-3-[5-(2,4-difluorophenyl)-2-methylphenyl]-1-oxo-2,3-dihydroisoindole-5-carboxamide?
N-[(6-amino-4-ethoxy-2-methyl-3-pyridinyl)methyl]-3-[5-(2,4-difluorophenyl)-2-methylphenyl]-1-oxo-2,3-dihydroisoindole-5-carboxamide has a molecular weight of 542.59 g/mol, XLogP of 5.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-4-ethoxy-2-methyl-3-pyridinyl)methyl]-3-[5-(2,4-difluorophenyl)-2-methylphenyl]-1-oxo-2,3-dihydroisoindole-5-carboxamide is sourced from PubChem (CID 135219191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).