5-[2-[3-[2-(6-carboxy-3-pyridinyl)ethyl]-5-[5-fluoro-2-[6-(4-fluorophenyl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridine-2-carboxylic acid

C51H37F2N3O4 — CID 165148708

IUPAC5-[2-[3-[2-(6-carboxy-3-pyridinyl)ethyl]-5-[5-fluoro-2-[6-(4-fluorophenyl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(CCc2cc(CCc3ccc(C(=O)O)nc3)cc(-c3cc(F)ccc3-c3cnc(-c4ccc(F)cc4)cc3-c3ccc(-c4ccccc4)cc3)c2)cn1
InChIInChI=1S/C51H37F2N3O4/c52-41-18-16-39(17-19-41)49-28-45(38-14-12-37(13-15-38)36-4-2-1-3-5-36)46(31-56-49)43-21-20-42(53)27-44(43)40-25-34(8-6-32-10-22-47(50(57)58)54-29-32)24-35(26-40)9-7-33-11-23-48(51(59)60)55-30-33/h1-5,10-31H,6-9H2,(H,57,58)(H,59,60)
InChIKeyCNLLVYGTGBQDBU-UHFFFAOYSA-N
MW793.87 g/mol
LogP11.45
Rot. Bonds13

About 5-[2-[3-[2-(6-carboxy-3-pyridinyl)ethyl]-5-[5-fluoro-2-[6-(4-fluorophenyl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridine-2-carboxylic acid

5-[2-[3-[2-(6-carboxy-3-pyridinyl)ethyl]-5-[5-fluoro-2-[6-(4-fluorophenyl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridine-2-carboxylic acid (PubChem CID 165148708) has the molecular formula C51H37F2N3O4 and a molecular weight of 793.87 g/mol. Its IUPAC name is 5-[2-[3-[2-(6-carboxy-3-pyridinyl)ethyl]-5-[5-fluoro-2-[6-(4-fluorophenyl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[3-[2-(6-carboxy-3-pyridinyl)ethyl]-5-[5-fluoro-2-[6-(4-fluorophenyl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridine-2-carboxylic acid
PubChem CID165148708
Molecular FormulaC51H37F2N3O4
Molecular Weight793.87 g/mol
Exact Mass793.28
IUPAC Name5-[2-[3-[2-(6-carboxy-3-pyridinyl)ethyl]-5-[5-fluoro-2-[6-(4-fluorophenyl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(CCc2cc(CCc3ccc(C(=O)O)nc3)cc(-c3cc(F)ccc3-c3cnc(-c4ccc(F)cc4)cc3-c3ccc(-c4ccccc4)cc3)c2)cn1
InChIInChI=1S/C51H37F2N3O4/c52-41-18-16-39(17-19-41)49-28-45(38-14-12-37(13-15-38)36-4-2-1-3-5-36)46(31-56-49)43-21-20-42(53)27-44(43)40-25-34(8-6-32-10-22-47(50(57)58)54-29-32)24-35(26-40)9-7-33-11-23-48(51(59)60)55-30-33/h1-5,10-31H,6-9H2,(H,57,58)(H,59,60)
InChIKeyCNLLVYGTGBQDBU-UHFFFAOYSA-N
XLogP11.45
TPSA113.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.87
LogP ≤ 511.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[2-[3-[2-(6-carboxy-3-pyridinyl)ethyl]-5-[5-fluoro-2-[6-(4-fluorophenyl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridine-2-carboxylic acid with MolForge

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Related Compounds

3-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 136166841
4-[4-[(1R,3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 136166852
4-[4-[(1S,3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 136166950
4-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 136167037
4-([2,2':6',2''-Terpyridin]-4'-yl)benzoic Acid
CID 15903886
6-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(isoquinoline-3-carbonyl)amino]methyl]pyridine-2-carboxylic acid
CID 122178107
Bis(2-(4,6-difluorophenyl)pyridinato-C2,N)(picolinato)iridium(III)
CID 71306701
4-[4-[(1R,3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 136166972
5-[4-(Trifluoromethyl)phenyl]pyridine-2-carboxylic acid
CID 52983951
Picotrin
CID 47264
5-(Naphthalen-1-yl)picolinic acid
CID 53211461
[2-(o-Tolyl)pyridine]-[haloperidol]
CID 132472649

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[2-(6-carboxy-3-pyridinyl)ethyl]-5-[5-fluoro-2-[6-(4-fluorophenyl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[2-[3-[2-(6-carboxy-3-pyridinyl)ethyl]-5-[5-fluoro-2-[6-(4-fluorophenyl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridine-2-carboxylic acid (CID 165148708) is 5-[2-[3-[2-(6-carboxy-3-pyridinyl)ethyl]-5-[5-fluoro-2-[6-(4-fluorophenyl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[2-[3-[2-(6-carboxy-3-pyridinyl)ethyl]-5-[5-fluoro-2-[6-(4-fluorophenyl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[2-[3-[2-(6-carboxy-3-pyridinyl)ethyl]-5-[5-fluoro-2-[6-(4-fluorophenyl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridine-2-carboxylic acid is O=C(O)c1ccc(CCc2cc(CCc3ccc(C(=O)O)nc3)cc(-c3cc(F)ccc3-c3cnc(-c4ccc(F)cc4)cc3-c3ccc(-c4ccccc4)cc3)c2)cn1.
What is the InChIKey of 5-[2-[3-[2-(6-carboxy-3-pyridinyl)ethyl]-5-[5-fluoro-2-[6-(4-fluorophenyl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridine-2-carboxylic acid?
The InChIKey is CNLLVYGTGBQDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37F2N3O4/c52-41-18-16-39(17-19-41)49-28-45(38-14-12-37(13-15-38)36-4-2-1-3-5-36)46(31-56-49)43-21-20-42(53)27-44(43)40-25-34(8-6-32-10-22-47(50(57)58)54-29-32)24-35(26-40)9-7-33-11-23-48(51(59)60)55-30-33/h1-5,10-31H,6-9H2,(H,57,58)(H,59,60).
What are the key properties of 5-[2-[3-[2-(6-carboxy-3-pyridinyl)ethyl]-5-[5-fluoro-2-[6-(4-fluorophenyl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridine-2-carboxylic acid?
5-[2-[3-[2-(6-carboxy-3-pyridinyl)ethyl]-5-[5-fluoro-2-[6-(4-fluorophenyl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridine-2-carboxylic acid has a molecular weight of 793.87 g/mol, XLogP of 11.45, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[2-(6-carboxy-3-pyridinyl)ethyl]-5-[5-fluoro-2-[6-(4-fluorophenyl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 165148708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).