methyl 5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylate;5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylic acid

C17H16F6N4O4 — CID 161498898

IUPACmethyl 5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylate;5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylic acid
SMILESCOC(=O)c1ccc(NCC(F)(F)F)cn1.O=C(O)c1ccc(NCC(F)(F)F)cn1
InChIInChI=1S/C9H9F3N2O2.C8H7F3N2O2/c1-16-8(15)7-3-2-6(4-13-7)14-5-9(10,11)12;9-8(10,11)4-13-5-1-2-6(7(14)15)12-3-5/h2-4,14H,5H2,1H3;1-3,13H,4H2,(H,14,15)
InChIKeyWGORLBVDOBFHPP-UHFFFAOYSA-N
MW454.33 g/mol
LogP3.60
Rot. Bonds6

About methyl 5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylate;5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylic acid

methyl 5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylate;5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylic acid (PubChem CID 161498898) has the molecular formula C17H16F6N4O4 and a molecular weight of 454.33 g/mol. Its IUPAC name is methyl 5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylate;5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylic acid.

Molecular Properties

Compound Namemethyl 5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylate;5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylic acid
PubChem CID161498898
Molecular FormulaC17H16F6N4O4
Molecular Weight454.33 g/mol
Exact Mass454.11
IUPAC Namemethyl 5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylate;5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylic acid
SMILESCOC(=O)c1ccc(NCC(F)(F)F)cn1.O=C(O)c1ccc(NCC(F)(F)F)cn1
InChIInChI=1S/C9H9F3N2O2.C8H7F3N2O2/c1-16-8(15)7-3-2-6(4-13-7)14-5-9(10,11)12;9-8(10,11)4-13-5-1-2-6(7(14)15)12-3-5/h2-4,14H,5H2,1H3;1-3,13H,4H2,(H,14,15)
InChIKeyWGORLBVDOBFHPP-UHFFFAOYSA-N
XLogP3.60
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.33
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylate;5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylic acid with MolForge

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Related Compounds

5-Acetamidopyridine-2-carboxylic acid
CID 5278292
5-Aminopyridine-2-carboxylic acid
CID 4179726
Ethyl 3-[(3-{[2-(ethoxycarbonyl)-3-pyridinyl]amino}-3-oxopropanoyl)amino]-2-pyridinecarboxylate
CID 584972
5-(Ethanethioylamino)pyridine-2-carboxylic acid
CID 5278293
Methyl 5-aminopyridine-2-carboxylate
CID 12457877
Ethyl 5-aminopyridine-2-carboxylate
CID 13816714
methyl 5-[4-[(2S)-2-[(2-phenylacetyl)amino]-6-(prop-2-enoylamino)hexanoyl]piperazin-1-yl]pyridine-2-carboxylate
CID 145968505
5-(p-Fluorobenzylamino)-pyridine-2-carboxylic acid methyl ester
CID 12640162
5-(Benzylamino)pyridine-2-carboxylic acid
CID 12640163
5-(3-Phenylpropylamino)-pyridine-2-carboxylic acid
CID 12640164
5-{[(4-Fluorophenyl)methyl]amino}pyridine-2-carboxylic acid
CID 12640191
5-[[3-(Trifluoromethyl)phenyl]methylamino]pyridine-2-carboxylic acid
CID 12640203

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylate;5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylic acid?
The IUPAC name of methyl 5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylate;5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylic acid (CID 161498898) is methyl 5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylate;5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylic acid.
What is the SMILES notation for methyl 5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylate;5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylic acid?
The canonical SMILES for methyl 5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylate;5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylic acid is COC(=O)c1ccc(NCC(F)(F)F)cn1.O=C(O)c1ccc(NCC(F)(F)F)cn1.
What is the InChIKey of methyl 5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylate;5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylic acid?
The InChIKey is WGORLBVDOBFHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2.C8H7F3N2O2/c1-16-8(15)7-3-2-6(4-13-7)14-5-9(10,11)12;9-8(10,11)4-13-5-1-2-6(7(14)15)12-3-5/h2-4,14H,5H2,1H3;1-3,13H,4H2,(H,14,15).
What are the key properties of methyl 5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylate;5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylic acid?
methyl 5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylate;5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylic acid has a molecular weight of 454.33 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylate;5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylic acid is sourced from PubChem (CID 161498898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).