N-[6-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-5-fluoro-3-pyridinyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide

C37H36FN5O5 — CID 129135663

IUPACN-[6-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-5-fluoro-3-pyridinyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
SMILESCOc1ccc(-c2cnc(N)c(-c3ncc(NC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(C)cc5)c4=O)cc3F)c2)cc1OC
InChIInChI=1S/C37H36FN5O5/c1-22-4-6-24(7-5-22)29-20-43(19-23-10-12-48-13-11-23)21-30(35(29)44)37(45)42-27-16-31(38)34(40-18-27)28-14-26(17-41-36(28)39)25-8-9-32(46-2)33(15-25)47-3/h4-9,14-18,20-21,23H,10-13,19H2,1-3H3,(H2,39,41)(H,42,45)
InChIKeyFFJXATKZPJXQMA-UHFFFAOYSA-N
MW649.72 g/mol
LogP6.37
Rot. Bonds9

About N-[6-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-5-fluoro-3-pyridinyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide

N-[6-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-5-fluoro-3-pyridinyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (PubChem CID 129135663) has the molecular formula C37H36FN5O5 and a molecular weight of 649.72 g/mol. Its IUPAC name is N-[6-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-5-fluoro-3-pyridinyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[6-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-5-fluoro-3-pyridinyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
PubChem CID129135663
Molecular FormulaC37H36FN5O5
Molecular Weight649.72 g/mol
Exact Mass649.27
IUPAC NameN-[6-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-5-fluoro-3-pyridinyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
SMILESCOc1ccc(-c2cnc(N)c(-c3ncc(NC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(C)cc5)c4=O)cc3F)c2)cc1OC
InChIInChI=1S/C37H36FN5O5/c1-22-4-6-24(7-5-22)29-20-43(19-23-10-12-48-13-11-23)21-30(35(29)44)37(45)42-27-16-31(38)34(40-18-27)28-14-26(17-41-36(28)39)25-8-9-32(46-2)33(15-25)47-3/h4-9,14-18,20-21,23H,10-13,19H2,1-3H3,(H2,39,41)(H,42,45)
InChIKeyFFJXATKZPJXQMA-UHFFFAOYSA-N
XLogP6.37
TPSA130.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.72
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[6-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-5-fluoro-3-pyridinyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-5-fluoro-3-pyridinyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
The IUPAC name of N-[6-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-5-fluoro-3-pyridinyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (CID 129135663) is N-[6-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-5-fluoro-3-pyridinyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[6-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-5-fluoro-3-pyridinyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
The canonical SMILES for N-[6-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-5-fluoro-3-pyridinyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is COc1ccc(-c2cnc(N)c(-c3ncc(NC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(C)cc5)c4=O)cc3F)c2)cc1OC.
What is the InChIKey of N-[6-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-5-fluoro-3-pyridinyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
The InChIKey is FFJXATKZPJXQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36FN5O5/c1-22-4-6-24(7-5-22)29-20-43(19-23-10-12-48-13-11-23)21-30(35(29)44)37(45)42-27-16-31(38)34(40-18-27)28-14-26(17-41-36(28)39)25-8-9-32(46-2)33(15-25)47-3/h4-9,14-18,20-21,23H,10-13,19H2,1-3H3,(H2,39,41)(H,42,45).
What are the key properties of N-[6-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-5-fluoro-3-pyridinyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
N-[6-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-5-fluoro-3-pyridinyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide has a molecular weight of 649.72 g/mol, XLogP of 6.37, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-5-fluoro-3-pyridinyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 129135663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).