2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-6-(trifluoromethyl)-2-pyridinyl]pyridine-4-carboxylic acid

C34H21F3N4O5 — CID 145054963

IUPAC2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-6-(trifluoromethyl)-2-pyridinyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(-c4ccc(N(c5ccccc5)c5ccccc5)o4)cc(C(F)(F)F)n3)n2)c1
InChIInChI=1S/C34H21F3N4O5/c35-34(36,37)30-19-21(29-11-12-31(46-29)41(23-7-3-1-4-8-23)24-9-5-2-6-10-24)16-28(40-30)27-18-22(33(44)45)17-26(39-27)25-15-20(32(42)43)13-14-38-25/h1-19H,(H,42,43)(H,44,45)
InChIKeyKLTPWFFPJKOTFB-UHFFFAOYSA-N
MW622.56 g/mol
LogP8.35
Rot. Bonds8

About 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-6-(trifluoromethyl)-2-pyridinyl]pyridine-4-carboxylic acid

2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-6-(trifluoromethyl)-2-pyridinyl]pyridine-4-carboxylic acid (PubChem CID 145054963) has the molecular formula C34H21F3N4O5 and a molecular weight of 622.56 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-6-(trifluoromethyl)-2-pyridinyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-6-(trifluoromethyl)-2-pyridinyl]pyridine-4-carboxylic acid
PubChem CID145054963
Molecular FormulaC34H21F3N4O5
Molecular Weight622.56 g/mol
Exact Mass622.15
IUPAC Name2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-6-(trifluoromethyl)-2-pyridinyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(-c4ccc(N(c5ccccc5)c5ccccc5)o4)cc(C(F)(F)F)n3)n2)c1
InChIInChI=1S/C34H21F3N4O5/c35-34(36,37)30-19-21(29-11-12-31(46-29)41(23-7-3-1-4-8-23)24-9-5-2-6-10-24)16-28(40-30)27-18-22(33(44)45)17-26(39-27)25-15-20(32(42)43)13-14-38-25/h1-19H,(H,42,43)(H,44,45)
InChIKeyKLTPWFFPJKOTFB-UHFFFAOYSA-N
XLogP8.35
TPSA129.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.56
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Anamecouldnotbegeneratedforthisstructure
CID 11434639
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CID 11364096
6-[3-[4-[4-[5-(Trifluoromethyl)pyridin-2-yl]oxyphenoxy]carbonylpiperazin-1-yl]propyl]pyridine-3-carboxylic acid
CID 11421211
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CID 11532303
4,6-bis(4-fluorophenyl)-N-(2-piperidin-1-ylethyl)-5-pyridin-4-ylfuro[2,3-b]pyridine-2-carboxamide
CID 11533936
2-[4,6-Bis-(4-fluorophenyl)-5-(4-pyridyl)furo[2,3-b]pyridin-2-yl]propan-2-ol
CID 11597409
[4,6-Bis(4-fluorophenyl)-5-pyridin-4-ylfuro[2,3-b]pyridin-2-yl]methanol
CID 11704337
2-[6-(4-Fluorophenoxy)-3-pyridinyl]-1-[6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone
CID 58073421
1-[6-[4-(2,4-Difluorobenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[6-(4-fluorophenoxy)-3-pyridinyl]ethanone
CID 58073508
1-[6-(4-Fluorophenoxy)-3-pyridinyl]-2-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]ethanone
CID 58073531
2-[6-(4-Fluorophenoxy)-3-pyridinyl]-1-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]ethanone
CID 58073555

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-6-(trifluoromethyl)-2-pyridinyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-6-(trifluoromethyl)-2-pyridinyl]pyridine-4-carboxylic acid (CID 145054963) is 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-6-(trifluoromethyl)-2-pyridinyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-6-(trifluoromethyl)-2-pyridinyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-6-(trifluoromethyl)-2-pyridinyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(-c4ccc(N(c5ccccc5)c5ccccc5)o4)cc(C(F)(F)F)n3)n2)c1.
What is the InChIKey of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-6-(trifluoromethyl)-2-pyridinyl]pyridine-4-carboxylic acid?
The InChIKey is KLTPWFFPJKOTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21F3N4O5/c35-34(36,37)30-19-21(29-11-12-31(46-29)41(23-7-3-1-4-8-23)24-9-5-2-6-10-24)16-28(40-30)27-18-22(33(44)45)17-26(39-27)25-15-20(32(42)43)13-14-38-25/h1-19H,(H,42,43)(H,44,45).
What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-6-(trifluoromethyl)-2-pyridinyl]pyridine-4-carboxylic acid?
2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-6-(trifluoromethyl)-2-pyridinyl]pyridine-4-carboxylic acid has a molecular weight of 622.56 g/mol, XLogP of 8.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-6-(trifluoromethyl)-2-pyridinyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 145054963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).