5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]quinolin-7-yl]pyridine-2-carboxylic acid

C21H11F6N5O2 — CID 58645528

IUPAC5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]quinolin-7-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(C(F)(F)F)c(-c2ccc3c(Nc4ncc(C(F)(F)F)cn4)ccnc3c2)n1
InChIInChI=1S/C21H11F6N5O2/c22-20(23,24)11-8-29-19(30-9-11)32-14-5-6-28-16-7-10(1-2-12(14)16)17-13(21(25,26)27)3-4-15(31-17)18(33)34/h1-9H,(H,33,34)(H,28,29,30,32)
InChIKeyJNXJHYQOIHOOHI-UHFFFAOYSA-N
MW479.34 g/mol
LogP5.57
Rot. Bonds4

About 5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]quinolin-7-yl]pyridine-2-carboxylic acid

5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]quinolin-7-yl]pyridine-2-carboxylic acid (PubChem CID 58645528) has the molecular formula C21H11F6N5O2 and a molecular weight of 479.34 g/mol. Its IUPAC name is 5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]quinolin-7-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]quinolin-7-yl]pyridine-2-carboxylic acid
PubChem CID58645528
Molecular FormulaC21H11F6N5O2
Molecular Weight479.34 g/mol
Exact Mass479.08
IUPAC Name5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]quinolin-7-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(C(F)(F)F)c(-c2ccc3c(Nc4ncc(C(F)(F)F)cn4)ccnc3c2)n1
InChIInChI=1S/C21H11F6N5O2/c22-20(23,24)11-8-29-19(30-9-11)32-14-5-6-28-16-7-10(1-2-12(14)16)17-13(21(25,26)27)3-4-15(31-17)18(33)34/h1-9H,(H,33,34)(H,28,29,30,32)
InChIKeyJNXJHYQOIHOOHI-UHFFFAOYSA-N
XLogP5.57
TPSA100.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.34
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]quinolin-7-yl]pyridine-2-carboxylic acid?
The IUPAC name of 5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]quinolin-7-yl]pyridine-2-carboxylic acid (CID 58645528) is 5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]quinolin-7-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]quinolin-7-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]quinolin-7-yl]pyridine-2-carboxylic acid is O=C(O)c1ccc(C(F)(F)F)c(-c2ccc3c(Nc4ncc(C(F)(F)F)cn4)ccnc3c2)n1.
What is the InChIKey of 5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]quinolin-7-yl]pyridine-2-carboxylic acid?
The InChIKey is JNXJHYQOIHOOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F6N5O2/c22-20(23,24)11-8-29-19(30-9-11)32-14-5-6-28-16-7-10(1-2-12(14)16)17-13(21(25,26)27)3-4-15(31-17)18(33)34/h1-9H,(H,33,34)(H,28,29,30,32).
What are the key properties of 5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]quinolin-7-yl]pyridine-2-carboxylic acid?
5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]quinolin-7-yl]pyridine-2-carboxylic acid has a molecular weight of 479.34 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]quinolin-7-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 58645528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).