6-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyridine-2-carboxylic acid

C18H18F3N3O4 — CID 138694580

IUPAC6-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CC(F)(F)F)c1cc(-c2cccc(C(=O)O)n2)ccn1
InChIInChI=1S/C18H18F3N3O4/c1-17(2,3)28-16(27)24(10-18(19,20)21)14-9-11(7-8-22-14)12-5-4-6-13(23-12)15(25)26/h4-9H,10H2,1-3H3,(H,25,26)
InChIKeyJNIVCGIKWHTUHE-UHFFFAOYSA-N
MW397.35 g/mol
LogP4.15
Rot. Bonds4

About 6-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyridine-2-carboxylic acid

6-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyridine-2-carboxylic acid (PubChem CID 138694580) has the molecular formula C18H18F3N3O4 and a molecular weight of 397.35 g/mol. Its IUPAC name is 6-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyridine-2-carboxylic acid
PubChem CID138694580
Molecular FormulaC18H18F3N3O4
Molecular Weight397.35 g/mol
Exact Mass397.12
IUPAC Name6-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CC(F)(F)F)c1cc(-c2cccc(C(=O)O)n2)ccn1
InChIInChI=1S/C18H18F3N3O4/c1-17(2,3)28-16(27)24(10-18(19,20)21)14-9-11(7-8-22-14)12-5-4-6-13(23-12)15(25)26/h4-9H,10H2,1-3H3,(H,25,26)
InChIKeyJNIVCGIKWHTUHE-UHFFFAOYSA-N
XLogP4.15
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyridine-2-carboxylic acid (CID 138694580) is 6-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyridine-2-carboxylic acid is CC(C)(C)OC(=O)N(CC(F)(F)F)c1cc(-c2cccc(C(=O)O)n2)ccn1.
What is the InChIKey of 6-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyridine-2-carboxylic acid?
The InChIKey is JNIVCGIKWHTUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O4/c1-17(2,3)28-16(27)24(10-18(19,20)21)14-9-11(7-8-22-14)12-5-4-6-13(23-12)15(25)26/h4-9H,10H2,1-3H3,(H,25,26).
What are the key properties of 6-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyridine-2-carboxylic acid?
6-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyridine-2-carboxylic acid has a molecular weight of 397.35 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 138694580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).