ethyl 5-(1-amino-1-oxopropan-2-yl)-2-[2-(3,4-difluoro-2-methylphenoxy)quinolin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxylate

C28H25F2N3O5 — CID 169250638

About ethyl 5-(1-amino-1-oxopropan-2-yl)-2-[2-(3,4-difluoro-2-methylphenoxy)quinolin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxylate

ethyl 5-(1-amino-1-oxopropan-2-yl)-2-[2-(3,4-difluoro-2-methylphenoxy)quinolin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxylate (PubChem CID 169250638) has the molecular formula C28H25F2N3O5 and a molecular weight of 521.52 g/mol. Its IUPAC name is ethyl 5-(1-amino-1-oxopropan-2-yl)-2-[2-(3,4-difluoro-2-methylphenoxy)quinolin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(1-amino-1-oxopropan-2-yl)-2-[2-(3,4-difluoro-2-methylphenoxy)quinolin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxylate
• PubChem CID: 169250638
• Molecular Formula: C28H25F2N3O5
• Molecular Weight: 521.52 g/mol
• Exact Mass: 521.18
• IUPAC Name: ethyl 5-(1-amino-1-oxopropan-2-yl)-2-[2-(3,4-difluoro-2-methylphenoxy)quinolin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2cc3ccccc3nc2Oc2ccc(F)c(F)c2C)[nH]c(C)c(C(C)C(N)=O)c1=O
• InChI: InChI=1S/C28H25F2N3O5/c1-5-37-28(36)22-24(32-15(4)21(25(22)34)14(3)26(31)35)17-12-16-8-6-7-9-19(16)33-27(17)38-20-11-10-18(29)23(30)13(20)2/h6-12,14H,5H2,1-4H3,(H2,31,35)(H,32,34)
• InChIKey: LFNUUHWAFSSDBU-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 124.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.52
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-amino-1-oxopropan-2-yl)-2-[2-(3,4-difluoro-2-methylphenoxy)quinolin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxylate?

The IUPAC name of ethyl 5-(1-amino-1-oxopropan-2-yl)-2-[2-(3,4-difluoro-2-methylphenoxy)quinolin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxylate (CID 169250638) is ethyl 5-(1-amino-1-oxopropan-2-yl)-2-[2-(3,4-difluoro-2-methylphenoxy)quinolin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxylate.

What is the SMILES notation for ethyl 5-(1-amino-1-oxopropan-2-yl)-2-[2-(3,4-difluoro-2-methylphenoxy)quinolin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxylate?

The canonical SMILES for ethyl 5-(1-amino-1-oxopropan-2-yl)-2-[2-(3,4-difluoro-2-methylphenoxy)quinolin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c(-c2cc3ccccc3nc2Oc2ccc(F)c(F)c2C)[nH]c(C)c(C(C)C(N)=O)c1=O.

What is the InChIKey of ethyl 5-(1-amino-1-oxopropan-2-yl)-2-[2-(3,4-difluoro-2-methylphenoxy)quinolin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxylate?

The InChIKey is LFNUUHWAFSSDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N3O5/c1-5-37-28(36)22-24(32-15(4)21(25(22)34)14(3)26(31)35)17-12-16-8-6-7-9-19(16)33-27(17)38-20-11-10-18(29)23(30)13(20)2/h6-12,14H,5H2,1-4H3,(H2,31,35)(H,32,34).

What are the key properties of ethyl 5-(1-amino-1-oxopropan-2-yl)-2-[2-(3,4-difluoro-2-methylphenoxy)quinolin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxylate?

ethyl 5-(1-amino-1-oxopropan-2-yl)-2-[2-(3,4-difluoro-2-methylphenoxy)quinolin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxylate has a molecular weight of 521.52 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(1-amino-1-oxopropan-2-yl)-2-[2-(3,4-difluoro-2-methylphenoxy)quinolin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 169250638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).