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

C24H28FN7O3 — CID 44608714

IUPAC2-[4-[[5-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)amino]-2-pyridinyl]amino]pyrazol-1-yl]-N-(2-methoxyethyl)-N-methylacetamide
SMILESCOCCN(C)C(=O)Cn1cc(Nc2cc(Nc3cccc4c3C(=O)N(C)CC4)c(F)cn2)cn1
InChIInChI=1S/C24H28FN7O3/c1-30(9-10-35-3)22(33)15-32-14-17(12-27-32)28-21-11-20(18(25)13-26-21)29-19-6-4-5-16-7-8-31(2)24(34)23(16)19/h4-6,11-14H,7-10,15H2,1-3H3,(H2,26,28,29)
InChIKeyBPJKBJSVCYFBKX-UHFFFAOYSA-N
MW481.53 g/mol
LogP2.64
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)-N-methylacetamide

2-[4-[[5-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)amino]-2-pyridinyl]amino]pyrazol-1-yl]-N-(2-methoxyethyl)-N-methylacetamide (PubChem CID 44608714) 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)-N-methylacetamide.

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)-N-methylacetamide
PubChem CID44608714
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)-N-methylacetamide
SMILESCOCCN(C)C(=O)Cn1cc(Nc2cc(Nc3cccc4c3C(=O)N(C)CC4)c(F)cn2)cn1
InChIInChI=1S/C24H28FN7O3/c1-30(9-10-35-3)22(33)15-32-14-17(12-27-32)28-21-11-20(18(25)13-26-21)29-19-6-4-5-16-7-8-31(2)24(34)23(16)19/h4-6,11-14H,7-10,15H2,1-3H3,(H2,26,28,29)
InChIKeyBPJKBJSVCYFBKX-UHFFFAOYSA-N
XLogP2.64
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)-N-methylacetamide 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)-N-methylacetamide?
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)-N-methylacetamide (CID 44608714) 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)-N-methylacetamide.
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)-N-methylacetamide?
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)-N-methylacetamide is COCCN(C)C(=O)Cn1cc(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)-N-methylacetamide?
The InChIKey is BPJKBJSVCYFBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN7O3/c1-30(9-10-35-3)22(33)15-32-14-17(12-27-32)28-21-11-20(18(25)13-26-21)29-19-6-4-5-16-7-8-31(2)24(34)23(16)19/h4-6,11-14H,7-10,15H2,1-3H3,(H2,26,28,29).
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)-N-methylacetamide?
2-[4-[[5-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)amino]-2-pyridinyl]amino]pyrazol-1-yl]-N-(2-methoxyethyl)-N-methylacetamide has a molecular weight of 481.53 g/mol, XLogP of 2.64, 9 rotatable bonds, 2 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)-N-methylacetamide is sourced from PubChem (CID 44608714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).