ethane;2-[2-oxo-5-[(3-pyridin-3-ylbenzoyl)amino]-1-pyridinyl]propanoic acid;2-[2-oxo-5-[(3-pyridin-3-ylbenzoyl)amino]-4-(trifluoromethyl)-1-pyridinyl]acetic acid

C42H37F3N6O8 — CID 169213976

IUPACethane;2-[2-oxo-5-[(3-pyridin-3-ylbenzoyl)amino]-1-pyridinyl]propanoic acid;2-[2-oxo-5-[(3-pyridin-3-ylbenzoyl)amino]-4-(trifluoromethyl)-1-pyridinyl]acetic acid
SMILESCC.CC(C(=O)O)n1cc(NC(=O)c2cccc(-c3cccnc3)c2)ccc1=O.O=C(O)Cn1cc(NC(=O)c2cccc(-c3cccnc3)c2)c(C(F)(F)F)cc1=O
InChIInChI=1S/C20H14F3N3O4.C20H17N3O4.C2H6/c21-20(22,23)15-8-17(27)26(11-18(28)29)10-16(15)25-19(30)13-4-1-3-12(7-13)14-5-2-6-24-9-14;1-13(20(26)27)23-12-17(7-8-18(23)24)22-19(25)15-5-2-4-14(10-15)16-6-3-9-21-11-16;1-2/h1-10H,11H2,(H,25,30)(H,28,29);2-13H,1H3,(H,22,25)(H,26,27);1-2H3
InChIKeyMBLWKZPPIMNKMK-UHFFFAOYSA-N
MW810.79 g/mol
LogP7.10
Rot. Bonds10

About ethane;2-[2-oxo-5-[(3-pyridin-3-ylbenzoyl)amino]-1-pyridinyl]propanoic acid;2-[2-oxo-5-[(3-pyridin-3-ylbenzoyl)amino]-4-(trifluoromethyl)-1-pyridinyl]acetic acid

ethane;2-[2-oxo-5-[(3-pyridin-3-ylbenzoyl)amino]-1-pyridinyl]propanoic acid;2-[2-oxo-5-[(3-pyridin-3-ylbenzoyl)amino]-4-(trifluoromethyl)-1-pyridinyl]acetic acid (PubChem CID 169213976) has the molecular formula C42H37F3N6O8 and a molecular weight of 810.79 g/mol. Its IUPAC name is ethane;2-[2-oxo-5-[(3-pyridin-3-ylbenzoyl)amino]-1-pyridinyl]propanoic acid;2-[2-oxo-5-[(3-pyridin-3-ylbenzoyl)amino]-4-(trifluoromethyl)-1-pyridinyl]acetic acid.

Molecular Properties

Compound Nameethane;2-[2-oxo-5-[(3-pyridin-3-ylbenzoyl)amino]-1-pyridinyl]propanoic acid;2-[2-oxo-5-[(3-pyridin-3-ylbenzoyl)amino]-4-(trifluoromethyl)-1-pyridinyl]acetic acid
PubChem CID169213976
Molecular FormulaC42H37F3N6O8
Molecular Weight810.79 g/mol
Exact Mass810.26
IUPAC Nameethane;2-[2-oxo-5-[(3-pyridin-3-ylbenzoyl)amino]-1-pyridinyl]propanoic acid;2-[2-oxo-5-[(3-pyridin-3-ylbenzoyl)amino]-4-(trifluoromethyl)-1-pyridinyl]acetic acid
SMILESCC.CC(C(=O)O)n1cc(NC(=O)c2cccc(-c3cccnc3)c2)ccc1=O.O=C(O)Cn1cc(NC(=O)c2cccc(-c3cccnc3)c2)c(C(F)(F)F)cc1=O
InChIInChI=1S/C20H14F3N3O4.C20H17N3O4.C2H6/c21-20(22,23)15-8-17(27)26(11-18(28)29)10-16(15)25-19(30)13-4-1-3-12(7-13)14-5-2-6-24-9-14;1-13(20(26)27)23-12-17(7-8-18(23)24)22-19(25)15-5-2-4-14(10-15)16-6-3-9-21-11-16;1-2/h1-10H,11H2,(H,25,30)(H,28,29);2-13H,1H3,(H,22,25)(H,26,27);1-2H3
InChIKeyMBLWKZPPIMNKMK-UHFFFAOYSA-N
XLogP7.10
TPSA202.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.79
LogP ≤ 57.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze ethane;2-[2-oxo-5-[(3-pyridin-3-ylbenzoyl)amino]-1-pyridinyl]propanoic acid;2-[2-oxo-5-[(3-pyridin-3-ylbenzoyl)amino]-4-(trifluoromethyl)-1-pyridinyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;2-[2-oxo-5-[(3-pyridin-3-ylbenzoyl)amino]-1-pyridinyl]propanoic acid;2-[2-oxo-5-[(3-pyridin-3-ylbenzoyl)amino]-4-(trifluoromethyl)-1-pyridinyl]acetic acid?
The IUPAC name of ethane;2-[2-oxo-5-[(3-pyridin-3-ylbenzoyl)amino]-1-pyridinyl]propanoic acid;2-[2-oxo-5-[(3-pyridin-3-ylbenzoyl)amino]-4-(trifluoromethyl)-1-pyridinyl]acetic acid (CID 169213976) is ethane;2-[2-oxo-5-[(3-pyridin-3-ylbenzoyl)amino]-1-pyridinyl]propanoic acid;2-[2-oxo-5-[(3-pyridin-3-ylbenzoyl)amino]-4-(trifluoromethyl)-1-pyridinyl]acetic acid.
What is the SMILES notation for ethane;2-[2-oxo-5-[(3-pyridin-3-ylbenzoyl)amino]-1-pyridinyl]propanoic acid;2-[2-oxo-5-[(3-pyridin-3-ylbenzoyl)amino]-4-(trifluoromethyl)-1-pyridinyl]acetic acid?
The canonical SMILES for ethane;2-[2-oxo-5-[(3-pyridin-3-ylbenzoyl)amino]-1-pyridinyl]propanoic acid;2-[2-oxo-5-[(3-pyridin-3-ylbenzoyl)amino]-4-(trifluoromethyl)-1-pyridinyl]acetic acid is CC.CC(C(=O)O)n1cc(NC(=O)c2cccc(-c3cccnc3)c2)ccc1=O.O=C(O)Cn1cc(NC(=O)c2cccc(-c3cccnc3)c2)c(C(F)(F)F)cc1=O.
What is the InChIKey of ethane;2-[2-oxo-5-[(3-pyridin-3-ylbenzoyl)amino]-1-pyridinyl]propanoic acid;2-[2-oxo-5-[(3-pyridin-3-ylbenzoyl)amino]-4-(trifluoromethyl)-1-pyridinyl]acetic acid?
The InChIKey is MBLWKZPPIMNKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O4.C20H17N3O4.C2H6/c21-20(22,23)15-8-17(27)26(11-18(28)29)10-16(15)25-19(30)13-4-1-3-12(7-13)14-5-2-6-24-9-14;1-13(20(26)27)23-12-17(7-8-18(23)24)22-19(25)15-5-2-4-14(10-15)16-6-3-9-21-11-16;1-2/h1-10H,11H2,(H,25,30)(H,28,29);2-13H,1H3,(H,22,25)(H,26,27);1-2H3.
What are the key properties of ethane;2-[2-oxo-5-[(3-pyridin-3-ylbenzoyl)amino]-1-pyridinyl]propanoic acid;2-[2-oxo-5-[(3-pyridin-3-ylbenzoyl)amino]-4-(trifluoromethyl)-1-pyridinyl]acetic acid?
ethane;2-[2-oxo-5-[(3-pyridin-3-ylbenzoyl)amino]-1-pyridinyl]propanoic acid;2-[2-oxo-5-[(3-pyridin-3-ylbenzoyl)amino]-4-(trifluoromethyl)-1-pyridinyl]acetic acid has a molecular weight of 810.79 g/mol, XLogP of 7.10, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[2-oxo-5-[(3-pyridin-3-ylbenzoyl)amino]-1-pyridinyl]propanoic acid;2-[2-oxo-5-[(3-pyridin-3-ylbenzoyl)amino]-4-(trifluoromethyl)-1-pyridinyl]acetic acid is sourced from PubChem (CID 169213976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).