5-benzyl-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid

C26H21ClF3N3O2S — CID 156849475

IUPAC5-benzyl-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid
SMILESCC(C)c1sc(Nc2ncc(Cc3ccccc3)cc2C(=O)O)nc1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C26H21ClF3N3O2S/c1-14(2)22-21(17-8-9-20(27)19(12-17)26(28,29)30)32-25(36-22)33-23-18(24(34)35)11-16(13-31-23)10-15-6-4-3-5-7-15/h3-9,11-14H,10H2,1-2H3,(H,34,35)(H,31,32,33)
InChIKeyQISDVJVTFVGREO-UHFFFAOYSA-N
MW531.99 g/mol
LogP8.03
Rot. Bonds7

About 5-benzyl-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid

5-benzyl-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid (PubChem CID 156849475) has the molecular formula C26H21ClF3N3O2S and a molecular weight of 531.99 g/mol. Its IUPAC name is 5-benzyl-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid
PubChem CID156849475
Molecular FormulaC26H21ClF3N3O2S
Molecular Weight531.99 g/mol
Exact Mass531.10
IUPAC Name5-benzyl-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid
SMILESCC(C)c1sc(Nc2ncc(Cc3ccccc3)cc2C(=O)O)nc1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C26H21ClF3N3O2S/c1-14(2)22-21(17-8-9-20(27)19(12-17)26(28,29)30)32-25(36-22)33-23-18(24(34)35)11-16(13-31-23)10-15-6-4-3-5-7-15/h3-9,11-14H,10H2,1-2H3,(H,34,35)(H,31,32,33)
InChIKeyQISDVJVTFVGREO-UHFFFAOYSA-N
XLogP8.03
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.99
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 5-benzyl-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid (CID 156849475) is 5-benzyl-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-benzyl-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 5-benzyl-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid is CC(C)c1sc(Nc2ncc(Cc3ccccc3)cc2C(=O)O)nc1-c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 5-benzyl-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid?
The InChIKey is QISDVJVTFVGREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N3O2S/c1-14(2)22-21(17-8-9-20(27)19(12-17)26(28,29)30)32-25(36-22)33-23-18(24(34)35)11-16(13-31-23)10-15-6-4-3-5-7-15/h3-9,11-14H,10H2,1-2H3,(H,34,35)(H,31,32,33).
What are the key properties of 5-benzyl-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid?
5-benzyl-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid has a molecular weight of 531.99 g/mol, XLogP of 8.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 156849475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).