acetic acid;2-fluoro-5-(2-oxo-3-phenylpropyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide

C28H28FN5O4 — CID 160926152

IUPACacetic acid;2-fluoro-5-(2-oxo-3-phenylpropyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
SMILESCC(=O)O.CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(CC(=O)Cc3ccccc3)ccc2F)n1
InChIInChI=1S/C26H24FN5O2.C2H4O2/c1-17(2)32-16-28-31-25(32)23-9-6-10-24(29-23)30-26(34)21-15-19(11-12-22(21)27)14-20(33)13-18-7-4-3-5-8-18;1-2(3)4/h3-12,15-17H,13-14H2,1-2H3,(H,29,30,34);1H3,(H,3,4)
InChIKeyCYLMHZYMVZWNME-UHFFFAOYSA-N
MW517.56 g/mol
LogP4.76
Rot. Bonds8

About acetic acid;2-fluoro-5-(2-oxo-3-phenylpropyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide

acetic acid;2-fluoro-5-(2-oxo-3-phenylpropyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide (PubChem CID 160926152) has the molecular formula C28H28FN5O4 and a molecular weight of 517.56 g/mol. Its IUPAC name is acetic acid;2-fluoro-5-(2-oxo-3-phenylpropyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Nameacetic acid;2-fluoro-5-(2-oxo-3-phenylpropyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
PubChem CID160926152
Molecular FormulaC28H28FN5O4
Molecular Weight517.56 g/mol
Exact Mass517.21
IUPAC Nameacetic acid;2-fluoro-5-(2-oxo-3-phenylpropyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
SMILESCC(=O)O.CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(CC(=O)Cc3ccccc3)ccc2F)n1
InChIInChI=1S/C26H24FN5O2.C2H4O2/c1-17(2)32-16-28-31-25(32)23-9-6-10-24(29-23)30-26(34)21-15-19(11-12-22(21)27)14-20(33)13-18-7-4-3-5-8-18;1-2(3)4/h3-12,15-17H,13-14H2,1-2H3,(H,29,30,34);1H3,(H,3,4)
InChIKeyCYLMHZYMVZWNME-UHFFFAOYSA-N
XLogP4.76
TPSA127.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze acetic acid;2-fluoro-5-(2-oxo-3-phenylpropyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

N-{4-[2-(3-Methylphenyl)imidazo[1,2-b]pyridazin-3-yl]pyridin-2-yl}benzamide
CID 59759551
N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylbenzamide
CID 59759575
N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]benzamide
CID 59759607
N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4-methylbenzamide
CID 59759622
N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-3-methylbenzamide
CID 59759659
US9687479, 358 1-benzoyl-N-[(4-fluorophenyl)methyl]-3-(pyridin-2-yl)-1H-1,2,4-triazol-5-amine
CID 133081405
2-fluoro-N-(6-(4-isopropyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl)-4-methylbenzamide
CID 134137100
3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 137654863
3-fluoro-N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]benzamide
CID 145505929
N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-3-(trifluoromethyl)benzamide
CID 145506115
3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-fluorophenyl)benzamide
CID 71455520
4-[[3-[2-[(4-Fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]-1,2,4-triazol-1-yl]methyl]cyclohexane-1-carboxylate
CID 72200089

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-fluoro-5-(2-oxo-3-phenylpropyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
The IUPAC name of acetic acid;2-fluoro-5-(2-oxo-3-phenylpropyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide (CID 160926152) is acetic acid;2-fluoro-5-(2-oxo-3-phenylpropyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide.
What is the SMILES notation for acetic acid;2-fluoro-5-(2-oxo-3-phenylpropyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
The canonical SMILES for acetic acid;2-fluoro-5-(2-oxo-3-phenylpropyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide is CC(=O)O.CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(CC(=O)Cc3ccccc3)ccc2F)n1.
What is the InChIKey of acetic acid;2-fluoro-5-(2-oxo-3-phenylpropyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
The InChIKey is CYLMHZYMVZWNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O2.C2H4O2/c1-17(2)32-16-28-31-25(32)23-9-6-10-24(29-23)30-26(34)21-15-19(11-12-22(21)27)14-20(33)13-18-7-4-3-5-8-18;1-2(3)4/h3-12,15-17H,13-14H2,1-2H3,(H,29,30,34);1H3,(H,3,4).
What are the key properties of acetic acid;2-fluoro-5-(2-oxo-3-phenylpropyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
acetic acid;2-fluoro-5-(2-oxo-3-phenylpropyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide has a molecular weight of 517.56 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-fluoro-5-(2-oxo-3-phenylpropyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide is sourced from PubChem (CID 160926152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).