5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-(3,3,3-trifluoropropylcarbamoyl)pyridine-3-carboxylate

C19H18F3N3O7 — CID 160880195

IUPAC5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-(3,3,3-trifluoropropylcarbamoyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)NCCC(F)(F)F)nc1.COC(=O)c1ccc(C(=O)O)nc1
InChIInChI=1S/C11H11F3N2O3.C8H7NO4/c1-19-10(18)7-2-3-8(16-6-7)9(17)15-5-4-11(12,13)14;1-13-8(12)5-2-3-6(7(10)11)9-4-5/h2-3,6H,4-5H2,1H3,(H,15,17);2-4H,1H3,(H,10,11)
InChIKeySMXUWBARWFPFGK-UHFFFAOYSA-N
MW457.36 g/mol
LogP2.12
Rot. Bonds6

About 5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-(3,3,3-trifluoropropylcarbamoyl)pyridine-3-carboxylate

5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-(3,3,3-trifluoropropylcarbamoyl)pyridine-3-carboxylate (PubChem CID 160880195) has the molecular formula C19H18F3N3O7 and a molecular weight of 457.36 g/mol. Its IUPAC name is 5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-(3,3,3-trifluoropropylcarbamoyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-(3,3,3-trifluoropropylcarbamoyl)pyridine-3-carboxylate
PubChem CID160880195
Molecular FormulaC19H18F3N3O7
Molecular Weight457.36 g/mol
Exact Mass457.11
IUPAC Name5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-(3,3,3-trifluoropropylcarbamoyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)NCCC(F)(F)F)nc1.COC(=O)c1ccc(C(=O)O)nc1
InChIInChI=1S/C11H11F3N2O3.C8H7NO4/c1-19-10(18)7-2-3-8(16-6-7)9(17)15-5-4-11(12,13)14;1-13-8(12)5-2-3-6(7(10)11)9-4-5/h2-3,6H,4-5H2,1H3,(H,15,17);2-4H,1H3,(H,10,11)
InChIKeySMXUWBARWFPFGK-UHFFFAOYSA-N
XLogP2.12
TPSA144.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-(Methoxycarbonyl)pyridine-2-carboxylic acid
CID 314992
(S)-6-(((4-(Trifluoromethyl)phenyl)(3-(trifluoromethyl)-pyridin-2-yl)methyl)carbamoyl)nicotinic Acid
CID 86687975
6-(Methoxycarbonyl)pyridine-3-carboxylic acid
CID 579631
5-(Ethoxycarbonyl)pyridine-2-carboxylic acid
CID 592087
Methyl 6-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]pyridine-3-carboxylate
CID 24791265
5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid;hydrochloride
CID 44571946
6-(Methylcarbamoyl)pyridine-3-carboxylic acid
CID 15185418
Methyl 6-({3-[(4-isopropylphenyl)amino]-1-piperidinyl}carbonyl)nicotinate
CID 24792970
methyl 5-[4-[(2S)-2-[(2-phenylacetyl)amino]-6-(prop-2-enoylamino)hexanoyl]piperazin-1-yl]pyridine-2-carboxylate
CID 145968505
Methyl 6-{[4-(trifluoromethyl)anilino]carbonyl}nicotinate
CID 2726674
5-Phenylcarbamoyl-pyridine-2-carboxylic acid
CID 15121181
6-(5-Carboxy-2-pyridinyl)pyridine-2-carboxylic acid
CID 60018799

Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-(3,3,3-trifluoropropylcarbamoyl)pyridine-3-carboxylate?
The IUPAC name of 5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-(3,3,3-trifluoropropylcarbamoyl)pyridine-3-carboxylate (CID 160880195) is 5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-(3,3,3-trifluoropropylcarbamoyl)pyridine-3-carboxylate.
What is the SMILES notation for 5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-(3,3,3-trifluoropropylcarbamoyl)pyridine-3-carboxylate?
The canonical SMILES for 5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-(3,3,3-trifluoropropylcarbamoyl)pyridine-3-carboxylate is COC(=O)c1ccc(C(=O)NCCC(F)(F)F)nc1.COC(=O)c1ccc(C(=O)O)nc1.
What is the InChIKey of 5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-(3,3,3-trifluoropropylcarbamoyl)pyridine-3-carboxylate?
The InChIKey is SMXUWBARWFPFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O3.C8H7NO4/c1-19-10(18)7-2-3-8(16-6-7)9(17)15-5-4-11(12,13)14;1-13-8(12)5-2-3-6(7(10)11)9-4-5/h2-3,6H,4-5H2,1H3,(H,15,17);2-4H,1H3,(H,10,11).
What are the key properties of 5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-(3,3,3-trifluoropropylcarbamoyl)pyridine-3-carboxylate?
5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-(3,3,3-trifluoropropylcarbamoyl)pyridine-3-carboxylate has a molecular weight of 457.36 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-(3,3,3-trifluoropropylcarbamoyl)pyridine-3-carboxylate is sourced from PubChem (CID 160880195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).