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

C28H25FN4O3 — CID 25106560

IUPAC(2S)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1ccc(-c2ccccc2)n(Cc2cncc(C(=O)c3ccc(F)cc3)c2)c1=O
InChIInChI=1S/C28H25FN4O3/c1-18(30-2)27(35)32-24-12-13-25(20-6-4-3-5-7-20)33(28(24)36)17-19-14-22(16-31-15-19)26(34)21-8-10-23(29)11-9-21/h3-16,18,30H,17H2,1-2H3,(H,32,35)/t18-/m0/s1
InChIKeyOIZLIDMDXQKRBV-SFHVURJKSA-N
MW484.53 g/mol
LogP3.88
Rot. Bonds8

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

(2S)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]-2-(methylamino)propanamide (PubChem CID 25106560) has the molecular formula C28H25FN4O3 and a molecular weight of 484.53 g/mol. Its IUPAC name is (2S)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]-2-(methylamino)propanamide
PubChem CID25106560
Molecular FormulaC28H25FN4O3
Molecular Weight484.53 g/mol
Exact Mass484.19
IUPAC Name(2S)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1ccc(-c2ccccc2)n(Cc2cncc(C(=O)c3ccc(F)cc3)c2)c1=O
InChIInChI=1S/C28H25FN4O3/c1-18(30-2)27(35)32-24-12-13-25(20-6-4-3-5-7-20)33(28(24)36)17-19-14-22(16-31-15-19)26(34)21-8-10-23(29)11-9-21/h3-16,18,30H,17H2,1-2H3,(H,32,35)/t18-/m0/s1
InChIKeyOIZLIDMDXQKRBV-SFHVURJKSA-N
XLogP3.88
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 53.88
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-fluorobenzoyl)-3-pyridinyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]-2-(methylamino)propanamide (CID 25106560) is (2S)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)Nc1ccc(-c2ccccc2)n(Cc2cncc(C(=O)c3ccc(F)cc3)c2)c1=O.
What is the InChIKey of (2S)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]-2-(methylamino)propanamide?
The InChIKey is OIZLIDMDXQKRBV-SFHVURJKSA-N. The full InChI is InChI=1S/C28H25FN4O3/c1-18(30-2)27(35)32-24-12-13-25(20-6-4-3-5-7-20)33(28(24)36)17-19-14-22(16-31-15-19)26(34)21-8-10-23(29)11-9-21/h3-16,18,30H,17H2,1-2H3,(H,32,35)/t18-/m0/s1.
What are the key properties of (2S)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]-2-(methylamino)propanamide?
(2S)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]-2-(methylamino)propanamide has a molecular weight of 484.53 g/mol, XLogP of 3.88, 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-fluorobenzoyl)-3-pyridinyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]-2-(methylamino)propanamide is sourced from PubChem (CID 25106560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).