6-[5-[2-(3-Chloro-4-fluorophenyl)-6-(3-methylmorpholin-4-yl)pyridin-4-yl]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid

C28H21ClF4N4O3 — CID 71093958

IUPAC6-[5-[2-(3-chloro-4-fluorophenyl)-6-(3-methylmorpholin-4-yl)-4-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC1COCCN1C2=CC(=CC(=N2)C3=CC(=C(C=C3)F)Cl)C4=CN=C(C=C4)C5=C(C=C(C=N5)C(=O)O)C(F)(F)F
InChIInChI=1S/C28H21ClF4N4O3/c1-15-14-40-7-6-37(15)25-11-18(10-24(36-25)16-2-4-22(30)21(29)9-16)17-3-5-23(34-12-17)26-20(28(31,32)33)8-19(13-35-26)27(38)39/h2-5,8-13,15H,6-7,14H2,1H3,(H,38,39)
InChIKeyXUVPUSQXHRHIOF-UHFFFAOYSA-N
MW572.90 g/mol
LogP5.40
Rot. Bonds5

About 6-[5-[2-(3-Chloro-4-fluorophenyl)-6-(3-methylmorpholin-4-yl)pyridin-4-yl]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid

6-[5-[2-(3-Chloro-4-fluorophenyl)-6-(3-methylmorpholin-4-yl)pyridin-4-yl]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 71093958) has the molecular formula C28H21ClF4N4O3 and a molecular weight of 572.90 g/mol. Its IUPAC name is 6-[5-[2-(3-chloro-4-fluorophenyl)-6-(3-methylmorpholin-4-yl)-4-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[5-[2-(3-Chloro-4-fluorophenyl)-6-(3-methylmorpholin-4-yl)pyridin-4-yl]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID71093958
Molecular FormulaC28H21ClF4N4O3
Molecular Weight572.90 g/mol
Exact Mass572.12
IUPAC Name6-[5-[2-(3-chloro-4-fluorophenyl)-6-(3-methylmorpholin-4-yl)-4-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC1COCCN1C2=CC(=CC(=N2)C3=CC(=C(C=C3)F)Cl)C4=CN=C(C=C4)C5=C(C=C(C=N5)C(=O)O)C(F)(F)F
InChIInChI=1S/C28H21ClF4N4O3/c1-15-14-40-7-6-37(15)25-11-18(10-24(36-25)16-2-4-22(30)21(29)9-16)17-3-5-23(34-12-17)26-20(28(31,32)33)8-19(13-35-26)27(38)39/h2-5,8-13,15H,6-7,14H2,1H3,(H,38,39)
InChIKeyXUVPUSQXHRHIOF-UHFFFAOYSA-N
XLogP5.40
TPSA88.40 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms40
Complexity872

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500572.90
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

Methyl 6-[4-[6-(3-chloro-4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate
CID 59191615
Ethyl 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate
CID 11527270
5-Chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 11548267
Ethyl 2-[4-[6-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate
CID 11562745
5-Chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 11657082
2-[4-[6-(3-Chloro-4-fluorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 11677711
5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 11692013
5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid
CID 11720887
5-Chloro-6-[7-(methoxymethyl)-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,8-naphthyridin-2-yl]pyridine-3-carboxylic acid
CID 58645543
5-Chloro-6-[7-(methoxymethyl)-5-[[5-(trifluoromethyl)pyridin-2-yl]amino]-1,8-naphthyridin-2-yl]pyridine-3-carboxylic acid
CID 58645803
5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid
CID 58657785
5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid
CID 58657791

Frequently Asked Questions

What is the IUPAC name of 6-[5-[2-(3-Chloro-4-fluorophenyl)-6-(3-methylmorpholin-4-yl)pyridin-4-yl]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-[5-[2-(3-Chloro-4-fluorophenyl)-6-(3-methylmorpholin-4-yl)pyridin-4-yl]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid (CID 71093958) is 6-[5-[2-(3-chloro-4-fluorophenyl)-6-(3-methylmorpholin-4-yl)-4-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[5-[2-(3-Chloro-4-fluorophenyl)-6-(3-methylmorpholin-4-yl)pyridin-4-yl]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-[5-[2-(3-Chloro-4-fluorophenyl)-6-(3-methylmorpholin-4-yl)pyridin-4-yl]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid is CC1COCCN1C2=CC(=CC(=N2)C3=CC(=C(C=C3)F)Cl)C4=CN=C(C=C4)C5=C(C=C(C=N5)C(=O)O)C(F)(F)F.
What is the InChIKey of 6-[5-[2-(3-Chloro-4-fluorophenyl)-6-(3-methylmorpholin-4-yl)pyridin-4-yl]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is XUVPUSQXHRHIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClF4N4O3/c1-15-14-40-7-6-37(15)25-11-18(10-24(36-25)16-2-4-22(30)21(29)9-16)17-3-5-23(34-12-17)26-20(28(31,32)33)8-19(13-35-26)27(38)39/h2-5,8-13,15H,6-7,14H2,1H3,(H,38,39).
What are the key properties of 6-[5-[2-(3-Chloro-4-fluorophenyl)-6-(3-methylmorpholin-4-yl)pyridin-4-yl]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
6-[5-[2-(3-Chloro-4-fluorophenyl)-6-(3-methylmorpholin-4-yl)pyridin-4-yl]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 572.90 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[2-(3-Chloro-4-fluorophenyl)-6-(3-methylmorpholin-4-yl)pyridin-4-yl]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 71093958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).