4-[[4-[2-methyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzoic acid

C20H14F3N5O2 — CID 59176864

IUPAC4-[[4-[2-methyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzoic acid
SMILESCc1nc2cc(C(F)(F)F)ccn2c1-c1ccnc(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C20H14F3N5O2/c1-11-17(28-9-7-13(20(21,22)23)10-16(28)25-11)15-6-8-24-19(27-15)26-14-4-2-12(3-5-14)18(29)30/h2-10H,1H3,(H,29,30)(H,24,26,27)
InChIKeyWVUKIOHXMIFGOH-UHFFFAOYSA-N
MW413.36 g/mol
LogP4.56
Rot. Bonds4

About 4-[[4-[2-methyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzoic acid

4-[[4-[2-methyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzoic acid (PubChem CID 59176864) has the molecular formula C20H14F3N5O2 and a molecular weight of 413.36 g/mol. Its IUPAC name is 4-[[4-[2-methyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[2-methyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzoic acid
PubChem CID59176864
Molecular FormulaC20H14F3N5O2
Molecular Weight413.36 g/mol
Exact Mass413.11
IUPAC Name4-[[4-[2-methyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzoic acid
SMILESCc1nc2cc(C(F)(F)F)ccn2c1-c1ccnc(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C20H14F3N5O2/c1-11-17(28-9-7-13(20(21,22)23)10-16(28)25-11)15-6-8-24-19(27-15)26-14-4-2-12(3-5-14)18(29)30/h2-10H,1H3,(H,29,30)(H,24,26,27)
InChIKeyWVUKIOHXMIFGOH-UHFFFAOYSA-N
XLogP4.56
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-methyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-[2-methyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzoic acid (CID 59176864) is 4-[[4-[2-methyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-[2-methyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-[2-methyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzoic acid is Cc1nc2cc(C(F)(F)F)ccn2c1-c1ccnc(Nc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[[4-[2-methyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is WVUKIOHXMIFGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O2/c1-11-17(28-9-7-13(20(21,22)23)10-16(28)25-11)15-6-8-24-19(27-15)26-14-4-2-12(3-5-14)18(29)30/h2-10H,1H3,(H,29,30)(H,24,26,27).
What are the key properties of 4-[[4-[2-methyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzoic acid?
4-[[4-[2-methyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 413.36 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-methyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 59176864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).