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

C23H17ClF3N3O2S2 — CID 156850129

IUPAC2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
SMILESCC(C)c1sc(Nc2ncc(-c3cccs3)cc2C(=O)O)nc1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C23H17ClF3N3O2S2/c1-11(2)19-18(12-5-6-16(24)15(9-12)23(25,26)27)29-22(34-19)30-20-14(21(31)32)8-13(10-28-20)17-4-3-7-33-17/h3-11H,1-2H3,(H,31,32)(H,28,29,30)
InChIKeyHYGQYPNIPDBLHK-UHFFFAOYSA-N
MW523.99 g/mol
LogP8.17
Rot. Bonds6

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

2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid (PubChem CID 156850129) has the molecular formula C23H17ClF3N3O2S2 and a molecular weight of 523.99 g/mol. Its IUPAC name is 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
PubChem CID156850129
Molecular FormulaC23H17ClF3N3O2S2
Molecular Weight523.99 g/mol
Exact Mass523.04
IUPAC Name2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
SMILESCC(C)c1sc(Nc2ncc(-c3cccs3)cc2C(=O)O)nc1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C23H17ClF3N3O2S2/c1-11(2)19-18(12-5-6-16(24)15(9-12)23(25,26)27)29-22(34-19)30-20-14(21(31)32)8-13(10-28-20)17-4-3-7-33-17/h3-11H,1-2H3,(H,31,32)(H,28,29,30)
InChIKeyHYGQYPNIPDBLHK-UHFFFAOYSA-N
XLogP8.17
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.99
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid?
The IUPAC name of 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid (CID 156850129) is 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid is CC(C)c1sc(Nc2ncc(-c3cccs3)cc2C(=O)O)nc1-c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid?
The InChIKey is HYGQYPNIPDBLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N3O2S2/c1-11(2)19-18(12-5-6-16(24)15(9-12)23(25,26)27)29-22(34-19)30-20-14(21(31)32)8-13(10-28-20)17-4-3-7-33-17/h3-11H,1-2H3,(H,31,32)(H,28,29,30).
What are the key properties of 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid?
2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid has a molecular weight of 523.99 g/mol, XLogP of 8.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid is sourced from PubChem (CID 156850129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).