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

C28H29FN4O3 — CID 66992373

IUPAC(2S)-N-[6-(cyclohexen-1-yl)-1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1ccc(C2=CCCCC2)n(Cc2cncc(C(=O)c3ccc(F)cc3)c2)c1=O
InChIInChI=1S/C28H29FN4O3/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/h6,8-16,18,30H,3-5,7,17H2,1-2H3,(H,32,35)/t18-/m0/s1
InChIKeyMZFHVSPLOGJZCQ-SFHVURJKSA-N
MW488.56 g/mol
LogP4.17
Rot. Bonds8

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

(2S)-N-[6-(cyclohexen-1-yl)-1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide (PubChem CID 66992373) has the molecular formula C28H29FN4O3 and a molecular weight of 488.56 g/mol. Its IUPAC name is (2S)-N-[6-(cyclohexen-1-yl)-1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[6-(cyclohexen-1-yl)-1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide
PubChem CID66992373
Molecular FormulaC28H29FN4O3
Molecular Weight488.56 g/mol
Exact Mass488.22
IUPAC Name(2S)-N-[6-(cyclohexen-1-yl)-1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1ccc(C2=CCCCC2)n(Cc2cncc(C(=O)c3ccc(F)cc3)c2)c1=O
InChIInChI=1S/C28H29FN4O3/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/h6,8-16,18,30H,3-5,7,17H2,1-2H3,(H,32,35)/t18-/m0/s1
InChIKeyMZFHVSPLOGJZCQ-SFHVURJKSA-N
XLogP4.17
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6-(cyclohexen-1-yl)-1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[6-(cyclohexen-1-yl)-1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide (CID 66992373) is (2S)-N-[6-(cyclohexen-1-yl)-1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[6-(cyclohexen-1-yl)-1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[6-(cyclohexen-1-yl)-1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)Nc1ccc(C2=CCCCC2)n(Cc2cncc(C(=O)c3ccc(F)cc3)c2)c1=O.
What is the InChIKey of (2S)-N-[6-(cyclohexen-1-yl)-1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide?
The InChIKey is MZFHVSPLOGJZCQ-SFHVURJKSA-N. The full InChI is InChI=1S/C28H29FN4O3/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/h6,8-16,18,30H,3-5,7,17H2,1-2H3,(H,32,35)/t18-/m0/s1.
What are the key properties of (2S)-N-[6-(cyclohexen-1-yl)-1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide?
(2S)-N-[6-(cyclohexen-1-yl)-1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide has a molecular weight of 488.56 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[6-(cyclohexen-1-yl)-1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide is sourced from PubChem (CID 66992373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).