6-[5-[2-(3-chloro-4-fluorophenyl)-6-[(3S)-3-methylmorpholin-4-yl]-4-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid

C28H21ClF4N4O3 — CID 59737819

IUPAC6-[5-[2-(3-chloro-4-fluorophenyl)-6-[(3S)-3-methylmorpholin-4-yl]-4-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESC[C@H]1COCCN1c1cc(-c2ccc(-c3ncc(C(=O)O)cc3C(F)(F)F)nc2)cc(-c2ccc(F)c(Cl)c2)n1
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)/t15-/m0/s1
InChIKeyXUVPUSQXHRHIOF-HNNXBMFYSA-N
MW572.95 g/mol
LogP6.61
Rot. Bonds5

About 6-[5-[2-(3-chloro-4-fluorophenyl)-6-[(3S)-3-methylmorpholin-4-yl]-4-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid

6-[5-[2-(3-chloro-4-fluorophenyl)-6-[(3S)-3-methylmorpholin-4-yl]-4-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 59737819) has the molecular formula C28H21ClF4N4O3 and a molecular weight of 572.95 g/mol. Its IUPAC name is 6-[5-[2-(3-chloro-4-fluorophenyl)-6-[(3S)-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-[(3S)-3-methylmorpholin-4-yl]-4-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID59737819
Molecular FormulaC28H21ClF4N4O3
Molecular Weight572.95 g/mol
Exact Mass572.12
IUPAC Name6-[5-[2-(3-chloro-4-fluorophenyl)-6-[(3S)-3-methylmorpholin-4-yl]-4-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESC[C@H]1COCCN1c1cc(-c2ccc(-c3ncc(C(=O)O)cc3C(F)(F)F)nc2)cc(-c2ccc(F)c(Cl)c2)n1
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)/t15-/m0/s1
InChIKeyXUVPUSQXHRHIOF-HNNXBMFYSA-N
XLogP6.61
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.95
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[2-(3-chloro-4-fluorophenyl)-6-[(3S)-3-methylmorpholin-4-yl]-4-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-[5-[2-(3-chloro-4-fluorophenyl)-6-[(3S)-3-methylmorpholin-4-yl]-4-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid (CID 59737819) is 6-[5-[2-(3-chloro-4-fluorophenyl)-6-[(3S)-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-[(3S)-3-methylmorpholin-4-yl]-4-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-[5-[2-(3-chloro-4-fluorophenyl)-6-[(3S)-3-methylmorpholin-4-yl]-4-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid is C[C@H]1COCCN1c1cc(-c2ccc(-c3ncc(C(=O)O)cc3C(F)(F)F)nc2)cc(-c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 6-[5-[2-(3-chloro-4-fluorophenyl)-6-[(3S)-3-methylmorpholin-4-yl]-4-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is XUVPUSQXHRHIOF-HNNXBMFYSA-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)/t15-/m0/s1.
What are the key properties of 6-[5-[2-(3-chloro-4-fluorophenyl)-6-[(3S)-3-methylmorpholin-4-yl]-4-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
6-[5-[2-(3-chloro-4-fluorophenyl)-6-[(3S)-3-methylmorpholin-4-yl]-4-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 572.95 g/mol, XLogP of 6.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[2-(3-chloro-4-fluorophenyl)-6-[(3S)-3-methylmorpholin-4-yl]-4-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 59737819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).