2-[4-[[5-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)amino]-2-pyridinyl]amino]pyrazol-1-yl]-N-(2-methoxyethyl)propanamide

C24H28FN7O3 — CID 123542031

IUPAC2-[4-[[5-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)amino]-2-pyridinyl]amino]pyrazol-1-yl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)C(C)n1cc(Nc2cc(Nc3cccc4c3C(=O)N(C)CC4)c(F)cn2)cn1
InChIInChI=1S/C24H28FN7O3/c1-15(23(33)26-8-10-35-3)32-14-17(12-28-32)29-21-11-20(18(25)13-27-21)30-19-6-4-5-16-7-9-31(2)24(34)22(16)19/h4-6,11-15H,7-10H2,1-3H3,(H,26,33)(H2,27,29,30)
InChIKeyDWPWINYWUCAPGM-UHFFFAOYSA-N
MW481.53 g/mol
LogP2.86
Rot. Bonds9

About 2-[4-[[5-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)amino]-2-pyridinyl]amino]pyrazol-1-yl]-N-(2-methoxyethyl)propanamide

2-[4-[[5-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)amino]-2-pyridinyl]amino]pyrazol-1-yl]-N-(2-methoxyethyl)propanamide (PubChem CID 123542031) has the molecular formula C24H28FN7O3 and a molecular weight of 481.53 g/mol. Its IUPAC name is 2-[4-[[5-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)amino]-2-pyridinyl]amino]pyrazol-1-yl]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name2-[4-[[5-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)amino]-2-pyridinyl]amino]pyrazol-1-yl]-N-(2-methoxyethyl)propanamide
PubChem CID123542031
Molecular FormulaC24H28FN7O3
Molecular Weight481.53 g/mol
Exact Mass481.22
IUPAC Name2-[4-[[5-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)amino]-2-pyridinyl]amino]pyrazol-1-yl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)C(C)n1cc(Nc2cc(Nc3cccc4c3C(=O)N(C)CC4)c(F)cn2)cn1
InChIInChI=1S/C24H28FN7O3/c1-15(23(33)26-8-10-35-3)32-14-17(12-28-32)29-21-11-20(18(25)13-27-21)30-19-6-4-5-16-7-9-31(2)24(34)22(16)19/h4-6,11-15H,7-10H2,1-3H3,(H,26,33)(H2,27,29,30)
InChIKeyDWPWINYWUCAPGM-UHFFFAOYSA-N
XLogP2.86
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[[5-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)amino]-2-pyridinyl]amino]pyrazol-1-yl]-N-(2-methoxyethyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)amino]-2-pyridinyl]amino]pyrazol-1-yl]-N-(2-methoxyethyl)propanamide?
The IUPAC name of 2-[4-[[5-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)amino]-2-pyridinyl]amino]pyrazol-1-yl]-N-(2-methoxyethyl)propanamide (CID 123542031) is 2-[4-[[5-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)amino]-2-pyridinyl]amino]pyrazol-1-yl]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for 2-[4-[[5-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)amino]-2-pyridinyl]amino]pyrazol-1-yl]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for 2-[4-[[5-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)amino]-2-pyridinyl]amino]pyrazol-1-yl]-N-(2-methoxyethyl)propanamide is COCCNC(=O)C(C)n1cc(Nc2cc(Nc3cccc4c3C(=O)N(C)CC4)c(F)cn2)cn1.
What is the InChIKey of 2-[4-[[5-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)amino]-2-pyridinyl]amino]pyrazol-1-yl]-N-(2-methoxyethyl)propanamide?
The InChIKey is DWPWINYWUCAPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN7O3/c1-15(23(33)26-8-10-35-3)32-14-17(12-28-32)29-21-11-20(18(25)13-27-21)30-19-6-4-5-16-7-9-31(2)24(34)22(16)19/h4-6,11-15H,7-10H2,1-3H3,(H,26,33)(H2,27,29,30).
What are the key properties of 2-[4-[[5-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)amino]-2-pyridinyl]amino]pyrazol-1-yl]-N-(2-methoxyethyl)propanamide?
2-[4-[[5-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)amino]-2-pyridinyl]amino]pyrazol-1-yl]-N-(2-methoxyethyl)propanamide has a molecular weight of 481.53 g/mol, XLogP of 2.86, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)amino]-2-pyridinyl]amino]pyrazol-1-yl]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 123542031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).