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

C28H26FN5O4 — CID 25107283

IUPAC(2S)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-6-(4-methoxy-3-pyridinyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1ccc(-c2cnccc2OC)n(Cc2cncc(C(=O)c3ccc(F)cc3)c2)c1=O
InChIInChI=1S/C28H26FN5O4/c1-17(30-2)27(36)33-23-8-9-24(22-15-31-11-10-25(22)38-3)34(28(23)37)16-18-12-20(14-32-13-18)26(35)19-4-6-21(29)7-5-19/h4-15,17,30H,16H2,1-3H3,(H,33,36)/t17-/m0/s1
InChIKeyWLZJCANKFSGBLA-KRWDZBQOSA-N
MW515.55 g/mol
LogP3.28
Rot. Bonds9

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

(2S)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-6-(4-methoxy-3-pyridinyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide (PubChem CID 25107283) has the molecular formula C28H26FN5O4 and a molecular weight of 515.55 g/mol. Its IUPAC name is (2S)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-6-(4-methoxy-3-pyridinyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-6-(4-methoxy-3-pyridinyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide
PubChem CID25107283
Molecular FormulaC28H26FN5O4
Molecular Weight515.55 g/mol
Exact Mass515.20
IUPAC Name(2S)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-6-(4-methoxy-3-pyridinyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1ccc(-c2cnccc2OC)n(Cc2cncc(C(=O)c3ccc(F)cc3)c2)c1=O
InChIInChI=1S/C28H26FN5O4/c1-17(30-2)27(36)33-23-8-9-24(22-15-31-11-10-25(22)38-3)34(28(23)37)16-18-12-20(14-32-13-18)26(35)19-4-6-21(29)7-5-19/h4-15,17,30H,16H2,1-3H3,(H,33,36)/t17-/m0/s1
InChIKeyWLZJCANKFSGBLA-KRWDZBQOSA-N
XLogP3.28
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.55
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-6-(4-methoxy-3-pyridinyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-6-(4-methoxy-3-pyridinyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide (CID 25107283) is (2S)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-6-(4-methoxy-3-pyridinyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-6-(4-methoxy-3-pyridinyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-6-(4-methoxy-3-pyridinyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)Nc1ccc(-c2cnccc2OC)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-(4-methoxy-3-pyridinyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide?
The InChIKey is WLZJCANKFSGBLA-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H26FN5O4/c1-17(30-2)27(36)33-23-8-9-24(22-15-31-11-10-25(22)38-3)34(28(23)37)16-18-12-20(14-32-13-18)26(35)19-4-6-21(29)7-5-19/h4-15,17,30H,16H2,1-3H3,(H,33,36)/t17-/m0/s1.
What are the key properties of (2S)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-6-(4-methoxy-3-pyridinyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide?
(2S)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-6-(4-methoxy-3-pyridinyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide has a molecular weight of 515.55 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-6-(4-methoxy-3-pyridinyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide is sourced from PubChem (CID 25107283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).