5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]quinolin-7-yl]pyridine-3-carboxylic acid

C22H12F6N4O2 — CID 58645737

IUPAC5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]quinolin-7-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(-c2ccc3c(Nc4ccc(C(F)(F)F)cn4)ccnc3c2)c(C(F)(F)F)c1
InChIInChI=1S/C22H12F6N4O2/c23-21(24,25)13-2-4-18(30-10-13)32-16-5-6-29-17-8-11(1-3-14(16)17)19-15(22(26,27)28)7-12(9-31-19)20(33)34/h1-10H,(H,33,34)(H,29,30,32)
InChIKeyJUIUDQMKDTTYLW-UHFFFAOYSA-N
MW478.35 g/mol
LogP6.17
Rot. Bonds4

About 5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]quinolin-7-yl]pyridine-3-carboxylic acid

5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]quinolin-7-yl]pyridine-3-carboxylic acid (PubChem CID 58645737) has the molecular formula C22H12F6N4O2 and a molecular weight of 478.35 g/mol. Its IUPAC name is 5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]quinolin-7-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]quinolin-7-yl]pyridine-3-carboxylic acid
PubChem CID58645737
Molecular FormulaC22H12F6N4O2
Molecular Weight478.35 g/mol
Exact Mass478.09
IUPAC Name5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]quinolin-7-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(-c2ccc3c(Nc4ccc(C(F)(F)F)cn4)ccnc3c2)c(C(F)(F)F)c1
InChIInChI=1S/C22H12F6N4O2/c23-21(24,25)13-2-4-18(30-10-13)32-16-5-6-29-17-8-11(1-3-14(16)17)19-15(22(26,27)28)7-12(9-31-19)20(33)34/h1-10H,(H,33,34)(H,29,30,32)
InChIKeyJUIUDQMKDTTYLW-UHFFFAOYSA-N
XLogP6.17
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.35
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]quinolin-7-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]quinolin-7-yl]pyridine-3-carboxylic acid (CID 58645737) is 5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]quinolin-7-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]quinolin-7-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]quinolin-7-yl]pyridine-3-carboxylic acid is O=C(O)c1cnc(-c2ccc3c(Nc4ccc(C(F)(F)F)cn4)ccnc3c2)c(C(F)(F)F)c1.
What is the InChIKey of 5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]quinolin-7-yl]pyridine-3-carboxylic acid?
The InChIKey is JUIUDQMKDTTYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F6N4O2/c23-21(24,25)13-2-4-18(30-10-13)32-16-5-6-29-17-8-11(1-3-14(16)17)19-15(22(26,27)28)7-12(9-31-19)20(33)34/h1-10H,(H,33,34)(H,29,30,32).
What are the key properties of 5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]quinolin-7-yl]pyridine-3-carboxylic acid?
5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]quinolin-7-yl]pyridine-3-carboxylic acid has a molecular weight of 478.35 g/mol, XLogP of 6.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]quinolin-7-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 58645737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).