6-[2-(6-amino-3-pyridinyl)ethynyl]-2-[1H-benzimidazol-2-yl-[5-fluoro-2-(methoxymethoxy)phenyl]methyl]-3H-isoindol-1-one

C31H24FN5O3 — CID 164883965

IUPAC6-[2-(6-amino-3-pyridinyl)ethynyl]-2-[1H-benzimidazol-2-yl-[5-fluoro-2-(methoxymethoxy)phenyl]methyl]-3H-isoindol-1-one
SMILESCOCOc1ccc(F)cc1C(c1nc2ccccc2[nH]1)N1Cc2ccc(C#Cc3ccc(N)nc3)cc2C1=O
InChIInChI=1S/C31H24FN5O3/c1-39-18-40-27-12-11-22(32)15-24(27)29(30-35-25-4-2-3-5-26(25)36-30)37-17-21-10-8-19(14-23(21)31(37)38)6-7-20-9-13-28(33)34-16-20/h2-5,8-16,29H,17-18H2,1H3,(H2,33,34)(H,35,36)
InChIKeyAGTXJQGQMSZZPT-UHFFFAOYSA-N
MW533.56 g/mol
LogP4.81
Rot. Bonds6

About 6-[2-(6-amino-3-pyridinyl)ethynyl]-2-[1H-benzimidazol-2-yl-[5-fluoro-2-(methoxymethoxy)phenyl]methyl]-3H-isoindol-1-one

6-[2-(6-amino-3-pyridinyl)ethynyl]-2-[1H-benzimidazol-2-yl-[5-fluoro-2-(methoxymethoxy)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 164883965) has the molecular formula C31H24FN5O3 and a molecular weight of 533.56 g/mol. Its IUPAC name is 6-[2-(6-amino-3-pyridinyl)ethynyl]-2-[1H-benzimidazol-2-yl-[5-fluoro-2-(methoxymethoxy)phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[2-(6-amino-3-pyridinyl)ethynyl]-2-[1H-benzimidazol-2-yl-[5-fluoro-2-(methoxymethoxy)phenyl]methyl]-3H-isoindol-1-one
PubChem CID164883965
Molecular FormulaC31H24FN5O3
Molecular Weight533.56 g/mol
Exact Mass533.19
IUPAC Name6-[2-(6-amino-3-pyridinyl)ethynyl]-2-[1H-benzimidazol-2-yl-[5-fluoro-2-(methoxymethoxy)phenyl]methyl]-3H-isoindol-1-one
SMILESCOCOc1ccc(F)cc1C(c1nc2ccccc2[nH]1)N1Cc2ccc(C#Cc3ccc(N)nc3)cc2C1=O
InChIInChI=1S/C31H24FN5O3/c1-39-18-40-27-12-11-22(32)15-24(27)29(30-35-25-4-2-3-5-26(25)36-30)37-17-21-10-8-19(14-23(21)31(37)38)6-7-20-9-13-28(33)34-16-20/h2-5,8-16,29H,17-18H2,1H3,(H2,33,34)(H,35,36)
InChIKeyAGTXJQGQMSZZPT-UHFFFAOYSA-N
XLogP4.81
TPSA106.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.56
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-[2-(6-amino-3-pyridinyl)ethynyl]-2-[1H-benzimidazol-2-yl-[5-fluoro-2-(methoxymethoxy)phenyl]methyl]-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[2-(1-methylpiperidin-4-yl)ethynyl]-3H-isoindol-1-one
CID 166509732
4-[4-[2-[1H-benzimidazol-2-yl-(5-fluoro-2-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylic acid
CID 146380981
6-(4-aminophenyl)-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one
CID 146381008
(2R)-2-(5-bromo-3-oxo-1H-isoindol-2-yl)-2-[5-fluoro-2-(methoxymethoxy)phenyl]acetic acid
CID 135351649
2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one
CID 166509736
(2R)-2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(2,5-difluorophenyl)-N-(1,3-thiazol-2-yl)acetamide
CID 175748518
5-[2-(6-amino-3-pyridinyl)ethynyl]-N-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-1,3-thiazole-2-carboxamide
CID 176598950
2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-methoxy-2-pyridinyl)-N-(1,3-thiazol-2-yl)acetamide
CID 137352902
2-[(R)-(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]-6-(4-methylpiperazin-1-yl)-3H-isoindol-1-one
CID 146381045
2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]acetamide
CID 166950801
6-bromo-2-[1-(2-ethoxy-5-fluorophenyl)-2-oxopropyl]-3H-isoindol-1-one
CID 167693040
[2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-pyridinyl] 2,2,2-trifluoroacetate
CID 137353257

Frequently Asked Questions

What is the IUPAC name of 6-[2-(6-amino-3-pyridinyl)ethynyl]-2-[1H-benzimidazol-2-yl-[5-fluoro-2-(methoxymethoxy)phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 6-[2-(6-amino-3-pyridinyl)ethynyl]-2-[1H-benzimidazol-2-yl-[5-fluoro-2-(methoxymethoxy)phenyl]methyl]-3H-isoindol-1-one (CID 164883965) is 6-[2-(6-amino-3-pyridinyl)ethynyl]-2-[1H-benzimidazol-2-yl-[5-fluoro-2-(methoxymethoxy)phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-[2-(6-amino-3-pyridinyl)ethynyl]-2-[1H-benzimidazol-2-yl-[5-fluoro-2-(methoxymethoxy)phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 6-[2-(6-amino-3-pyridinyl)ethynyl]-2-[1H-benzimidazol-2-yl-[5-fluoro-2-(methoxymethoxy)phenyl]methyl]-3H-isoindol-1-one is COCOc1ccc(F)cc1C(c1nc2ccccc2[nH]1)N1Cc2ccc(C#Cc3ccc(N)nc3)cc2C1=O.
What is the InChIKey of 6-[2-(6-amino-3-pyridinyl)ethynyl]-2-[1H-benzimidazol-2-yl-[5-fluoro-2-(methoxymethoxy)phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is AGTXJQGQMSZZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN5O3/c1-39-18-40-27-12-11-22(32)15-24(27)29(30-35-25-4-2-3-5-26(25)36-30)37-17-21-10-8-19(14-23(21)31(37)38)6-7-20-9-13-28(33)34-16-20/h2-5,8-16,29H,17-18H2,1H3,(H2,33,34)(H,35,36).
What are the key properties of 6-[2-(6-amino-3-pyridinyl)ethynyl]-2-[1H-benzimidazol-2-yl-[5-fluoro-2-(methoxymethoxy)phenyl]methyl]-3H-isoindol-1-one?
6-[2-(6-amino-3-pyridinyl)ethynyl]-2-[1H-benzimidazol-2-yl-[5-fluoro-2-(methoxymethoxy)phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 533.56 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(6-amino-3-pyridinyl)ethynyl]-2-[1H-benzimidazol-2-yl-[5-fluoro-2-(methoxymethoxy)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 164883965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).