2-(acetamidomethyl)pyridine-4-carboxylic acid;6-(acetamidomethyl)pyridine-3-carboxylic acid;bis(acetyl 2,2,2-trifluoroacetate);2-(aminomethyl)pyridine-4-carboxylic acid;6-(aminomethyl)pyridine-3-carboxylic acid;2-isocyanopyridine-4-carboxylic acid;6-isocyanopyridine-3-carboxylic acid;methanol

C56H58F6N12O22 — CID 160927913

IUPAC2-(acetamidomethyl)pyridine-4-carboxylic acid;6-(acetamidomethyl)pyridine-3-carboxylic acid;bis(acetyl 2,2,2-trifluoroacetate);2-(aminomethyl)pyridine-4-carboxylic acid;6-(aminomethyl)pyridine-3-carboxylic acid;2-isocyanopyridine-4-carboxylic acid;6-isocyanopyridine-3-carboxylic acid;methanol
SMILESCC(=O)NCc1cc(C(=O)O)ccn1.CC(=O)NCc1ccc(C(=O)O)cn1.CC(=O)OC(=O)C(F)(F)F.CC(=O)OC(=O)C(F)(F)F.CO.CO.NCc1cc(C(=O)O)ccn1.NCc1ccc(C(=O)O)cn1.[C-]#[N+]c1cc(C(=O)O)ccn1.[C-]#[N+]c1ccc(C(=O)O)cn1
InChIInChI=1S/2C9H10N2O3.2C7H4N2O2.2C7H8N2O2.2C4H3F3O3.2CH4O/c1-6(12)11-5-8-4-7(9(13)14)2-3-10-8;1-6(12)10-5-8-3-2-7(4-11-8)9(13)14;1-8-6-4-5(7(10)11)2-3-9-6;1-8-6-3-2-5(4-9-6)7(10)11;8-3-6-2-1-5(4-9-6)7(10)11;8-4-6-3-5(7(10)11)1-2-9-6;2*1-2(8)10-3(9)4(5,6)7;2*1-2/h2-4H,5H2,1H3,(H,11,12)(H,13,14);2-4H,5H2,1H3,(H,10,12)(H,13,14);2*2-4H,(H,10,11);1-2,4H,3,8H2,(H,10,11);1-3H,4,8H2,(H,10,11);2*1H3;2*2H,1H3
InChIKeySSWPWXBOEKOBQN-UHFFFAOYSA-N
MW1365.13 g/mol
LogP4.46
Rot. Bonds12

About 2-(acetamidomethyl)pyridine-4-carboxylic acid;6-(acetamidomethyl)pyridine-3-carboxylic acid;bis(acetyl 2,2,2-trifluoroacetate);2-(aminomethyl)pyridine-4-carboxylic acid;6-(aminomethyl)pyridine-3-carboxylic acid;2-isocyanopyridine-4-carboxylic acid;6-isocyanopyridine-3-carboxylic acid;methanol

2-(acetamidomethyl)pyridine-4-carboxylic acid;6-(acetamidomethyl)pyridine-3-carboxylic acid;bis(acetyl 2,2,2-trifluoroacetate);2-(aminomethyl)pyridine-4-carboxylic acid;6-(aminomethyl)pyridine-3-carboxylic acid;2-isocyanopyridine-4-carboxylic acid;6-isocyanopyridine-3-carboxylic acid;methanol (PubChem CID 160927913) has the molecular formula C56H58F6N12O22 and a molecular weight of 1365.13 g/mol. Its IUPAC name is 2-(acetamidomethyl)pyridine-4-carboxylic acid;6-(acetamidomethyl)pyridine-3-carboxylic acid;bis(acetyl 2,2,2-trifluoroacetate);2-(aminomethyl)pyridine-4-carboxylic acid;6-(aminomethyl)pyridine-3-carboxylic acid;2-isocyanopyridine-4-carboxylic acid;6-isocyanopyridine-3-carboxylic acid;methanol.

Molecular Properties

Compound Name2-(acetamidomethyl)pyridine-4-carboxylic acid;6-(acetamidomethyl)pyridine-3-carboxylic acid;bis(acetyl 2,2,2-trifluoroacetate);2-(aminomethyl)pyridine-4-carboxylic acid;6-(aminomethyl)pyridine-3-carboxylic acid;2-isocyanopyridine-4-carboxylic acid;6-isocyanopyridine-3-carboxylic acid;methanol
PubChem CID160927913
Molecular FormulaC56H58F6N12O22
Molecular Weight1365.13 g/mol
Exact Mass1364.37
IUPAC Name2-(acetamidomethyl)pyridine-4-carboxylic acid;6-(acetamidomethyl)pyridine-3-carboxylic acid;bis(acetyl 2,2,2-trifluoroacetate);2-(aminomethyl)pyridine-4-carboxylic acid;6-(aminomethyl)pyridine-3-carboxylic acid;2-isocyanopyridine-4-carboxylic acid;6-isocyanopyridine-3-carboxylic acid;methanol
SMILESCC(=O)NCc1cc(C(=O)O)ccn1.CC(=O)NCc1ccc(C(=O)O)cn1.CC(=O)OC(=O)C(F)(F)F.CC(=O)OC(=O)C(F)(F)F.CO.CO.NCc1cc(C(=O)O)ccn1.NCc1ccc(C(=O)O)cn1.[C-]#[N+]c1cc(C(=O)O)ccn1.[C-]#[N+]c1ccc(C(=O)O)cn1
InChIInChI=1S/2C9H10N2O3.2C7H4N2O2.2C7H8N2O2.2C4H3F3O3.2CH4O/c1-6(12)11-5-8-4-7(9(13)14)2-3-10-8;1-6(12)10-5-8-3-2-7(4-11-8)9(13)14;1-8-6-4-5(7(10)11)2-3-9-6;1-8-6-3-2-5(4-9-6)7(10)11;8-3-6-2-1-5(4-9-6)7(10)11;8-4-6-3-5(7(10)11)1-2-9-6;2*1-2(8)10-3(9)4(5,6)7;2*1-2/h2-4H,5H2,1H3,(H,11,12)(H,13,14);2-4H,5H2,1H3,(H,10,12)(H,13,14);2*2-4H,(H,10,11);1-2,4H,3,8H2,(H,10,11);1-3H,4,8H2,(H,10,11);2*1H3;2*2H,1H3
InChIKeySSWPWXBOEKOBQN-UHFFFAOYSA-N
XLogP4.46
TPSA547.30 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001365.13
LogP ≤ 54.46
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 2-(acetamidomethyl)pyridine-4-carboxylic acid;6-(acetamidomethyl)pyridine-3-carboxylic acid;bis(acetyl 2,2,2-trifluoroacetate);2-(aminomethyl)pyridine-4-carboxylic acid;6-(aminomethyl)pyridine-3-carboxylic acid;2-isocyanopyridine-4-carboxylic acid;6-isocyanopyridine-3-carboxylic acid;methanol with MolForge

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Related Compounds

3-(aminomethyl)-6-methyl-4-(trifluoromethyl)-1H-pyridin-2-one;1-(6-amino-3-pyridinyl)-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylic acid;1-(6-amino-3-pyridinyl)-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]indolizine-7-carboxamide;hydrochloride
CID 157245152
tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;2-fluoro-6-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbaldehyde;[2-fluoro-6-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-3-pyridinyl]methanol;methyl 2,6-difluoropyridine-3-carboxylate;methyl 2-fluoro-6-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carboxylate;[6-(trifluoromethyl)-3-pyridinyl]methanamine
CID 157333021
Methyl 6-(aminomethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride
CID 157385470
methane;6-pyrazin-2-ylpyridine-3-carboxylic acid;6-pyrazin-2-yl-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-3-carboxamide;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine
CID 159136642
2-amino-6-(trifluoromethyl)pyridine-3-carboxylic acid;1-[2,6-bis(trifluoromethyl)-3-pyridinyl]ethanone;N-tert-butyl-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;ethyl 2-amino-6-(trifluoromethyl)pyridine-3-carboxylate;2-methyl-N-phenyl-6-(trifluoromethyl)pyridine-3-carboxamide;2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;1-[2-phenyl-6-(trifluoromethyl)-3-pyridinyl]ethanone;2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 159561965
2,4-dimethyl-6-(trifluoromethyl)pyridine-3-carbonitrile;[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]methanol;2,4-dimethyl-6-(trifluoromethyl)pyrimidine;3-(fluoromethyl)-2,4-dimethyl-6-(trifluoromethyl)pyridine;3-(fluoromethyl)-2-methyl-6-(trifluoromethyl)pyridine;3-(fluoromethyl)-6-methyl-2-(trifluoromethyl)pyridine;5-(fluoromethyl)-4-methyl-2-(trifluoromethyl)pyrimidine;4-(methoxymethyl)-2-methyl-6-(trifluoromethyl)pyridine;2-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile;bis([2-methyl-6-(trifluoromethyl)-3-pyridinyl]methanol);[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methanol;[6-methyl-2-(trifluoromethyl)-3-pyridinyl]methanol;N,2,4-trimethyl-6-(trifluoromethyl)pyridine-3-carboxamide;4,5,6-trimethyl-2-(trifluoromethyl)pyrimidine
CID 160245263
6-Ethenylpyridine-3-carboxylic acid;2-(6-ethenyl-3-pyridinyl)acetic acid;(6-ethenyl-3-pyridinyl)methanamine;2-[2-[(6-ethenyl-3-pyridinyl)methylamino]-2-oxoethoxy]acetic acid;3-(6-ethenyl-3-pyridinyl)propanoic acid;2-ethenyl-5-(trifluoromethyl)pyridine-4-carboxylic acid;6-ethenyl-4-(trifluoromethyl)pyridine-3-carboxylic acid
CID 161267007
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
N-(4-acetyl-3-pyridinyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;N-[4-(1-hydroxyethyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide
CID 161350558
Tert-butyl 4-[3-acetyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[3-[methoxy(methyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[3-[1-(propan-2-ylamino)ethyl]-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 161979217
Methane;4-(pyridin-2-ylmethyl)piperidine-4-carbonitrile;4-(pyridin-2-ylmethyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 167561485
Methane;4-(pyridin-3-ylmethyl)piperidine-4-carbonitrile;4-(pyridin-3-ylmethyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 167685600

Frequently Asked Questions

What is the IUPAC name of 2-(acetamidomethyl)pyridine-4-carboxylic acid;6-(acetamidomethyl)pyridine-3-carboxylic acid;bis(acetyl 2,2,2-trifluoroacetate);2-(aminomethyl)pyridine-4-carboxylic acid;6-(aminomethyl)pyridine-3-carboxylic acid;2-isocyanopyridine-4-carboxylic acid;6-isocyanopyridine-3-carboxylic acid;methanol?
The IUPAC name of 2-(acetamidomethyl)pyridine-4-carboxylic acid;6-(acetamidomethyl)pyridine-3-carboxylic acid;bis(acetyl 2,2,2-trifluoroacetate);2-(aminomethyl)pyridine-4-carboxylic acid;6-(aminomethyl)pyridine-3-carboxylic acid;2-isocyanopyridine-4-carboxylic acid;6-isocyanopyridine-3-carboxylic acid;methanol (CID 160927913) is 2-(acetamidomethyl)pyridine-4-carboxylic acid;6-(acetamidomethyl)pyridine-3-carboxylic acid;bis(acetyl 2,2,2-trifluoroacetate);2-(aminomethyl)pyridine-4-carboxylic acid;6-(aminomethyl)pyridine-3-carboxylic acid;2-isocyanopyridine-4-carboxylic acid;6-isocyanopyridine-3-carboxylic acid;methanol.
What is the SMILES notation for 2-(acetamidomethyl)pyridine-4-carboxylic acid;6-(acetamidomethyl)pyridine-3-carboxylic acid;bis(acetyl 2,2,2-trifluoroacetate);2-(aminomethyl)pyridine-4-carboxylic acid;6-(aminomethyl)pyridine-3-carboxylic acid;2-isocyanopyridine-4-carboxylic acid;6-isocyanopyridine-3-carboxylic acid;methanol?
The canonical SMILES for 2-(acetamidomethyl)pyridine-4-carboxylic acid;6-(acetamidomethyl)pyridine-3-carboxylic acid;bis(acetyl 2,2,2-trifluoroacetate);2-(aminomethyl)pyridine-4-carboxylic acid;6-(aminomethyl)pyridine-3-carboxylic acid;2-isocyanopyridine-4-carboxylic acid;6-isocyanopyridine-3-carboxylic acid;methanol is CC(=O)NCc1cc(C(=O)O)ccn1.CC(=O)NCc1ccc(C(=O)O)cn1.CC(=O)OC(=O)C(F)(F)F.CC(=O)OC(=O)C(F)(F)F.CO.CO.NCc1cc(C(=O)O)ccn1.NCc1ccc(C(=O)O)cn1.[C-]#[N+]c1cc(C(=O)O)ccn1.[C-]#[N+]c1ccc(C(=O)O)cn1.
What is the InChIKey of 2-(acetamidomethyl)pyridine-4-carboxylic acid;6-(acetamidomethyl)pyridine-3-carboxylic acid;bis(acetyl 2,2,2-trifluoroacetate);2-(aminomethyl)pyridine-4-carboxylic acid;6-(aminomethyl)pyridine-3-carboxylic acid;2-isocyanopyridine-4-carboxylic acid;6-isocyanopyridine-3-carboxylic acid;methanol?
The InChIKey is SSWPWXBOEKOBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H10N2O3.2C7H4N2O2.2C7H8N2O2.2C4H3F3O3.2CH4O/c1-6(12)11-5-8-4-7(9(13)14)2-3-10-8;1-6(12)10-5-8-3-2-7(4-11-8)9(13)14;1-8-6-4-5(7(10)11)2-3-9-6;1-8-6-3-2-5(4-9-6)7(10)11;8-3-6-2-1-5(4-9-6)7(10)11;8-4-6-3-5(7(10)11)1-2-9-6;2*1-2(8)10-3(9)4(5,6)7;2*1-2/h2-4H,5H2,1H3,(H,11,12)(H,13,14);2-4H,5H2,1H3,(H,10,12)(H,13,14);2*2-4H,(H,10,11);1-2,4H,3,8H2,(H,10,11);1-3H,4,8H2,(H,10,11);2*1H3;2*2H,1H3.
What are the key properties of 2-(acetamidomethyl)pyridine-4-carboxylic acid;6-(acetamidomethyl)pyridine-3-carboxylic acid;bis(acetyl 2,2,2-trifluoroacetate);2-(aminomethyl)pyridine-4-carboxylic acid;6-(aminomethyl)pyridine-3-carboxylic acid;2-isocyanopyridine-4-carboxylic acid;6-isocyanopyridine-3-carboxylic acid;methanol?
2-(acetamidomethyl)pyridine-4-carboxylic acid;6-(acetamidomethyl)pyridine-3-carboxylic acid;bis(acetyl 2,2,2-trifluoroacetate);2-(aminomethyl)pyridine-4-carboxylic acid;6-(aminomethyl)pyridine-3-carboxylic acid;2-isocyanopyridine-4-carboxylic acid;6-isocyanopyridine-3-carboxylic acid;methanol has a molecular weight of 1365.13 g/mol, XLogP of 4.46, 12 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(acetamidomethyl)pyridine-4-carboxylic acid;6-(acetamidomethyl)pyridine-3-carboxylic acid;bis(acetyl 2,2,2-trifluoroacetate);2-(aminomethyl)pyridine-4-carboxylic acid;6-(aminomethyl)pyridine-3-carboxylic acid;2-isocyanopyridine-4-carboxylic acid;6-isocyanopyridine-3-carboxylic acid;methanol is sourced from PubChem (CID 160927913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).