(2S)-N-[1-[[5-(4-fluorophenoxy)-3-pyridinyl]methyl]-6-(2-methylphenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide

C28H27FN4O3 — CID 59200175

IUPAC(2S)-N-[1-[[5-(4-fluorophenoxy)-3-pyridinyl]methyl]-6-(2-methylphenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1ccc(-c2ccccc2C)n(Cc2cncc(Oc3ccc(F)cc3)c2)c1=O
InChIInChI=1S/C28H27FN4O3/c1-18-6-4-5-7-24(18)26-13-12-25(32-27(34)19(2)30-3)28(35)33(26)17-20-14-23(16-31-15-20)36-22-10-8-21(29)9-11-22/h4-16,19,30H,17H2,1-3H3,(H,32,34)/t19-/m0/s1
InChIKeyIZEMDBXMPQCPLA-IBGZPJMESA-N
MW486.55 g/mol
LogP4.74
Rot. Bonds8

About (2S)-N-[1-[[5-(4-fluorophenoxy)-3-pyridinyl]methyl]-6-(2-methylphenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide

(2S)-N-[1-[[5-(4-fluorophenoxy)-3-pyridinyl]methyl]-6-(2-methylphenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide (PubChem CID 59200175) has the molecular formula C28H27FN4O3 and a molecular weight of 486.55 g/mol. Its IUPAC name is (2S)-N-[1-[[5-(4-fluorophenoxy)-3-pyridinyl]methyl]-6-(2-methylphenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[1-[[5-(4-fluorophenoxy)-3-pyridinyl]methyl]-6-(2-methylphenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide
PubChem CID59200175
Molecular FormulaC28H27FN4O3
Molecular Weight486.55 g/mol
Exact Mass486.21
IUPAC Name(2S)-N-[1-[[5-(4-fluorophenoxy)-3-pyridinyl]methyl]-6-(2-methylphenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1ccc(-c2ccccc2C)n(Cc2cncc(Oc3ccc(F)cc3)c2)c1=O
InChIInChI=1S/C28H27FN4O3/c1-18-6-4-5-7-24(18)26-13-12-25(32-27(34)19(2)30-3)28(35)33(26)17-20-14-23(16-31-15-20)36-22-10-8-21(29)9-11-22/h4-16,19,30H,17H2,1-3H3,(H,32,34)/t19-/m0/s1
InChIKeyIZEMDBXMPQCPLA-IBGZPJMESA-N
XLogP4.74
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[[5-(4-fluorophenoxy)-3-pyridinyl]methyl]-6-(2-methylphenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[1-[[5-(4-fluorophenoxy)-3-pyridinyl]methyl]-6-(2-methylphenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide (CID 59200175) is (2S)-N-[1-[[5-(4-fluorophenoxy)-3-pyridinyl]methyl]-6-(2-methylphenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[1-[[5-(4-fluorophenoxy)-3-pyridinyl]methyl]-6-(2-methylphenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[1-[[5-(4-fluorophenoxy)-3-pyridinyl]methyl]-6-(2-methylphenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)Nc1ccc(-c2ccccc2C)n(Cc2cncc(Oc3ccc(F)cc3)c2)c1=O.
What is the InChIKey of (2S)-N-[1-[[5-(4-fluorophenoxy)-3-pyridinyl]methyl]-6-(2-methylphenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide?
The InChIKey is IZEMDBXMPQCPLA-IBGZPJMESA-N. The full InChI is InChI=1S/C28H27FN4O3/c1-18-6-4-5-7-24(18)26-13-12-25(32-27(34)19(2)30-3)28(35)33(26)17-20-14-23(16-31-15-20)36-22-10-8-21(29)9-11-22/h4-16,19,30H,17H2,1-3H3,(H,32,34)/t19-/m0/s1.
What are the key properties of (2S)-N-[1-[[5-(4-fluorophenoxy)-3-pyridinyl]methyl]-6-(2-methylphenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide?
(2S)-N-[1-[[5-(4-fluorophenoxy)-3-pyridinyl]methyl]-6-(2-methylphenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide has a molecular weight of 486.55 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[[5-(4-fluorophenoxy)-3-pyridinyl]methyl]-6-(2-methylphenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide is sourced from PubChem (CID 59200175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).