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

C28H24F2N4O3 — CID 25107370

IUPAC(2S)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-6-(3-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1ccc(-c2cccc(F)c2)n(Cc2cncc(C(=O)c3ccc(F)cc3)c2)c1=O
InChIInChI=1S/C28H24F2N4O3/c1-17(31-2)27(36)33-24-10-11-25(20-4-3-5-23(30)13-20)34(28(24)37)16-18-12-21(15-32-14-18)26(35)19-6-8-22(29)9-7-19/h3-15,17,31H,16H2,1-2H3,(H,33,36)/t17-/m0/s1
InChIKeyCZXIEIYYJQHKHS-KRWDZBQOSA-N
MW502.52 g/mol
LogP4.01
Rot. Bonds8

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

(2S)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-6-(3-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide (PubChem CID 25107370) has the molecular formula C28H24F2N4O3 and a molecular weight of 502.52 g/mol. Its IUPAC name is (2S)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-6-(3-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-6-(3-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide
PubChem CID25107370
Molecular FormulaC28H24F2N4O3
Molecular Weight502.52 g/mol
Exact Mass502.18
IUPAC Name(2S)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-6-(3-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1ccc(-c2cccc(F)c2)n(Cc2cncc(C(=O)c3ccc(F)cc3)c2)c1=O
InChIInChI=1S/C28H24F2N4O3/c1-17(31-2)27(36)33-24-10-11-25(20-4-3-5-23(30)13-20)34(28(24)37)16-18-12-21(15-32-14-18)26(35)19-6-8-22(29)9-7-19/h3-15,17,31H,16H2,1-2H3,(H,33,36)/t17-/m0/s1
InChIKeyCZXIEIYYJQHKHS-KRWDZBQOSA-N
XLogP4.01
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 54.01
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]-6-(3-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-6-(3-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide (CID 25107370) is (2S)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-6-(3-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-6-(3-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-6-(3-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)Nc1ccc(-c2cccc(F)c2)n(Cc2cncc(C(=O)c3ccc(F)cc3)c2)c1=O.
What is the InChIKey of (2S)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-6-(3-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide?
The InChIKey is CZXIEIYYJQHKHS-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H24F2N4O3/c1-17(31-2)27(36)33-24-10-11-25(20-4-3-5-23(30)13-20)34(28(24)37)16-18-12-21(15-32-14-18)26(35)19-6-8-22(29)9-7-19/h3-15,17,31H,16H2,1-2H3,(H,33,36)/t17-/m0/s1.
What are the key properties of (2S)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-6-(3-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide?
(2S)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-6-(3-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide has a molecular weight of 502.52 g/mol, XLogP of 4.01, 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]-6-(3-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide is sourced from PubChem (CID 25107370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).