acetyl 2,2,2-trifluoroacetate;6-(aminomethyl)pyridine-3-carboxylic acid;6-cyanopyridine-3-carboxylic acid;methanol;6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyridine-3-carboxylic acid

C28H26F6N6O11 — CID 161277332

IUPACacetyl 2,2,2-trifluoroacetate;6-(aminomethyl)pyridine-3-carboxylic acid;6-cyanopyridine-3-carboxylic acid;methanol;6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyridine-3-carboxylic acid
SMILESCC(=O)OC(=O)C(F)(F)F.CO.N#Cc1ccc(C(=O)O)cn1.NCc1ccc(C(=O)O)cn1.O=C(O)c1ccc(CNC(=O)C(F)(F)F)nc1
InChIInChI=1S/C9H7F3N2O3.C7H8N2O2.C7H4N2O2.C4H3F3O3.CH4O/c10-9(11,12)8(17)14-4-6-2-1-5(3-13-6)7(15)16;2*8-3-6-2-1-5(4-9-6)7(10)11;1-2(8)10-3(9)4(5,6)7;1-2/h1-3H,4H2,(H,14,17)(H,15,16);1-2,4H,3,8H2,(H,10,11);1-2,4H,(H,10,11);1H3;2H,1H3
InChIKeyVEPOWLKJLCJTAW-UHFFFAOYSA-N
MW736.53 g/mol
LogP2.10
Rot. Bonds6

About acetyl 2,2,2-trifluoroacetate;6-(aminomethyl)pyridine-3-carboxylic acid;6-cyanopyridine-3-carboxylic acid;methanol;6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyridine-3-carboxylic acid

acetyl 2,2,2-trifluoroacetate;6-(aminomethyl)pyridine-3-carboxylic acid;6-cyanopyridine-3-carboxylic acid;methanol;6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyridine-3-carboxylic acid (PubChem CID 161277332) has the molecular formula C28H26F6N6O11 and a molecular weight of 736.53 g/mol. Its IUPAC name is acetyl 2,2,2-trifluoroacetate;6-(aminomethyl)pyridine-3-carboxylic acid;6-cyanopyridine-3-carboxylic acid;methanol;6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Nameacetyl 2,2,2-trifluoroacetate;6-(aminomethyl)pyridine-3-carboxylic acid;6-cyanopyridine-3-carboxylic acid;methanol;6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyridine-3-carboxylic acid
PubChem CID161277332
Molecular FormulaC28H26F6N6O11
Molecular Weight736.53 g/mol
Exact Mass736.16
IUPAC Nameacetyl 2,2,2-trifluoroacetate;6-(aminomethyl)pyridine-3-carboxylic acid;6-cyanopyridine-3-carboxylic acid;methanol;6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyridine-3-carboxylic acid
SMILESCC(=O)OC(=O)C(F)(F)F.CO.N#Cc1ccc(C(=O)O)cn1.NCc1ccc(C(=O)O)cn1.O=C(O)c1ccc(CNC(=O)C(F)(F)F)nc1
InChIInChI=1S/C9H7F3N2O3.C7H8N2O2.C7H4N2O2.C4H3F3O3.CH4O/c10-9(11,12)8(17)14-4-6-2-1-5(3-13-6)7(15)16;2*8-3-6-2-1-5(4-9-6)7(10)11;1-2(8)10-3(9)4(5,6)7;1-2/h1-3H,4H2,(H,14,17)(H,15,16);1-2,4H,3,8H2,(H,10,11);1-2,4H,(H,10,11);1H3;2H,1H3
InChIKeyVEPOWLKJLCJTAW-UHFFFAOYSA-N
XLogP2.10
TPSA293.08 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.53
LogP ≤ 52.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze acetyl 2,2,2-trifluoroacetate;6-(aminomethyl)pyridine-3-carboxylic acid;6-cyanopyridine-3-carboxylic acid;methanol;6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

(S)-6-(((4-(Trifluoromethyl)phenyl)(3-(trifluoromethyl)-pyridin-2-yl)methyl)carbamoyl)nicotinic Acid
CID 86687975
Methyl 6-[2-[bis[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate
CID 102358979
6-[[5-Carbamoyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylic acid
CID 58439743
6-[(Trifluoroacetamido)methyl]pyridine-3-carboxylic acid
CID 58445948
(S)-6-(((3-Fluoropyridin-2-yl)(4-(trifluoromethyl)phenyl)-methyl)carbamoyl)nicotinic Acid
CID 71144036
6-[[(3-Fluoropyridin-2-yl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid
CID 71144037
6-[[[4-(Trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid
CID 89310304
6-[[(R)-(3-fluoropyridin-2-yl)-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid
CID 89642084
6-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid
CID 90225729
6-[[(3-Fluoro-2-pyridinyl)-[1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]carbamoyl]pyridine-3-carboxylic acid
CID 123677483
6-[[[4-Methyl-3-(trifluoromethyl)-2-pyridinyl]-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid
CID 123726720
6-[3-[1-[[3,5-Bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylic acid
CID 156248082

Frequently Asked Questions

What is the IUPAC name of acetyl 2,2,2-trifluoroacetate;6-(aminomethyl)pyridine-3-carboxylic acid;6-cyanopyridine-3-carboxylic acid;methanol;6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyridine-3-carboxylic acid?
The IUPAC name of acetyl 2,2,2-trifluoroacetate;6-(aminomethyl)pyridine-3-carboxylic acid;6-cyanopyridine-3-carboxylic acid;methanol;6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyridine-3-carboxylic acid (CID 161277332) is acetyl 2,2,2-trifluoroacetate;6-(aminomethyl)pyridine-3-carboxylic acid;6-cyanopyridine-3-carboxylic acid;methanol;6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for acetyl 2,2,2-trifluoroacetate;6-(aminomethyl)pyridine-3-carboxylic acid;6-cyanopyridine-3-carboxylic acid;methanol;6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for acetyl 2,2,2-trifluoroacetate;6-(aminomethyl)pyridine-3-carboxylic acid;6-cyanopyridine-3-carboxylic acid;methanol;6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyridine-3-carboxylic acid is CC(=O)OC(=O)C(F)(F)F.CO.N#Cc1ccc(C(=O)O)cn1.NCc1ccc(C(=O)O)cn1.O=C(O)c1ccc(CNC(=O)C(F)(F)F)nc1.
What is the InChIKey of acetyl 2,2,2-trifluoroacetate;6-(aminomethyl)pyridine-3-carboxylic acid;6-cyanopyridine-3-carboxylic acid;methanol;6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyridine-3-carboxylic acid?
The InChIKey is VEPOWLKJLCJTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O3.C7H8N2O2.C7H4N2O2.C4H3F3O3.CH4O/c10-9(11,12)8(17)14-4-6-2-1-5(3-13-6)7(15)16;2*8-3-6-2-1-5(4-9-6)7(10)11;1-2(8)10-3(9)4(5,6)7;1-2/h1-3H,4H2,(H,14,17)(H,15,16);1-2,4H,3,8H2,(H,10,11);1-2,4H,(H,10,11);1H3;2H,1H3.
What are the key properties of acetyl 2,2,2-trifluoroacetate;6-(aminomethyl)pyridine-3-carboxylic acid;6-cyanopyridine-3-carboxylic acid;methanol;6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyridine-3-carboxylic acid?
acetyl 2,2,2-trifluoroacetate;6-(aminomethyl)pyridine-3-carboxylic acid;6-cyanopyridine-3-carboxylic acid;methanol;6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyridine-3-carboxylic acid has a molecular weight of 736.53 g/mol, XLogP of 2.10, 6 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2,2,2-trifluoroacetate;6-(aminomethyl)pyridine-3-carboxylic acid;6-cyanopyridine-3-carboxylic acid;methanol;6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 161277332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).