sodium;butyl 4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylate;bis(4-(4-cyclopropylimidazol-1-yl)-N-[6-[1-(1-hydroxypropan-2-yl)tetrazol-5-yl]-2-pyridinyl]-5-methylpyridine-2-carboxamide);2-[5-[6-[[4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carbonyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl acetate;4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylic acid;methane;methanol;hydroxide

C100H114N33NaO13 — CID 158260998

IUPACsodium;butyl 4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylate;bis(4-(4-cyclopropylimidazol-1-yl)-N-[6-[1-(1-hydroxypropan-2-yl)tetrazol-5-yl]-2-pyridinyl]-5-methylpyridine-2-carboxamide);2-[5-[6-[[4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carbonyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl acetate;4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylic acid;methane;methanol;hydroxide
SMILESC.CC(=O)OCC(C)n1nnnc1-c1cccc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(C)cn2)n1.CCCCOC(=O)c1cc(-n2cnc(C3CC3)c2)c(C)cn1.CO.Cc1cnc(C(=O)Nc2cccc(-c3nnnn3C(C)CO)n2)cc1-n1cnc(C2CC2)c1.Cc1cnc(C(=O)Nc2cccc(-c3nnnn3C(C)CO)n2)cc1-n1cnc(C2CC2)c1.Cc1cnc(C(=O)O)cc1-n1cnc(C2CC2)c1.[Na+].[OH-]
InChIInChI=1S/C24H25N9O3.2C22H23N9O2.C17H21N3O2.C13H13N3O2.CH4O.CH4.Na.H2O/c1-14-10-25-19(9-21(14)32-11-20(26-13-32)17-7-8-17)24(35)28-22-6-4-5-18(27-22)23-29-30-31-33(23)15(2)12-36-16(3)34;2*1-13-9-23-17(8-19(13)30-10-18(24-12-30)15-6-7-15)22(33)26-20-5-3-4-16(25-20)21-27-28-29-31(21)14(2)11-32;1-3-4-7-22-17(21)14-8-16(12(2)9-18-14)20-10-15(19-11-20)13-5-6-13;1-8-5-14-10(13(17)18)4-12(8)16-6-11(15-7-16)9-2-3-9;1-2;;;/h4-6,9-11,13,15,17H,7-8,12H2,1-3H3,(H,27,28,35);2*3-5,8-10,12,14-15,32H,6-7,11H2,1-2H3,(H,25,26,33);8-11,13H,3-7H2,1-2H3;4-7,9H,2-3H2,1H3,(H,17,18);2H,1H3;1H4;;1H2/q;;;;;;;+1;/p-1
InChIKeyGHWHBUMHKLEUKN-UHFFFAOYSA-M
MW2009.22 g/mol
LogP10.13
Rot. Bonds31

About sodium;butyl 4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylate;bis(4-(4-cyclopropylimidazol-1-yl)-N-[6-[1-(1-hydroxypropan-2-yl)tetrazol-5-yl]-2-pyridinyl]-5-methylpyridine-2-carboxamide);2-[5-[6-[[4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carbonyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl acetate;4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylic acid;methane;methanol;hydroxide

sodium;butyl 4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylate;bis(4-(4-cyclopropylimidazol-1-yl)-N-[6-[1-(1-hydroxypropan-2-yl)tetrazol-5-yl]-2-pyridinyl]-5-methylpyridine-2-carboxamide);2-[5-[6-[[4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carbonyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl acetate;4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylic acid;methane;methanol;hydroxide (PubChem CID 158260998) has the molecular formula C100H114N33NaO13 and a molecular weight of 2009.22 g/mol. Its IUPAC name is sodium;butyl 4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylate;bis(4-(4-cyclopropylimidazol-1-yl)-N-[6-[1-(1-hydroxypropan-2-yl)tetrazol-5-yl]-2-pyridinyl]-5-methylpyridine-2-carboxamide);2-[5-[6-[[4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carbonyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl acetate;4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylic acid;methane;methanol;hydroxide.

Molecular Properties

Compound Namesodium;butyl 4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylate;bis(4-(4-cyclopropylimidazol-1-yl)-N-[6-[1-(1-hydroxypropan-2-yl)tetrazol-5-yl]-2-pyridinyl]-5-methylpyridine-2-carboxamide);2-[5-[6-[[4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carbonyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl acetate;4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylic acid;methane;methanol;hydroxide
PubChem CID158260998
Molecular FormulaC100H114N33NaO13
Molecular Weight2009.22 g/mol
Exact Mass2007.92
IUPAC Namesodium;butyl 4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylate;bis(4-(4-cyclopropylimidazol-1-yl)-N-[6-[1-(1-hydroxypropan-2-yl)tetrazol-5-yl]-2-pyridinyl]-5-methylpyridine-2-carboxamide);2-[5-[6-[[4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carbonyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl acetate;4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylic acid;methane;methanol;hydroxide
SMILESC.CC(=O)OCC(C)n1nnnc1-c1cccc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(C)cn2)n1.CCCCOC(=O)c1cc(-n2cnc(C3CC3)c2)c(C)cn1.CO.Cc1cnc(C(=O)Nc2cccc(-c3nnnn3C(C)CO)n2)cc1-n1cnc(C2CC2)c1.Cc1cnc(C(=O)Nc2cccc(-c3nnnn3C(C)CO)n2)cc1-n1cnc(C2CC2)c1.Cc1cnc(C(=O)O)cc1-n1cnc(C2CC2)c1.[Na+].[OH-]
InChIInChI=1S/C24H25N9O3.2C22H23N9O2.C17H21N3O2.C13H13N3O2.CH4O.CH4.Na.H2O/c1-14-10-25-19(9-21(14)32-11-20(26-13-32)17-7-8-17)24(35)28-22-6-4-5-18(27-22)23-29-30-31-33(23)15(2)12-36-16(3)34;2*1-13-9-23-17(8-19(13)30-10-18(24-12-30)15-6-7-15)22(33)26-20-5-3-4-16(25-20)21-27-28-29-31(21)14(2)11-32;1-3-4-7-22-17(21)14-8-16(12(2)9-18-14)20-10-15(19-11-20)13-5-6-13;1-8-5-14-10(13(17)18)4-12(8)16-6-11(15-7-16)9-2-3-9;1-2;;;/h4-6,9-11,13,15,17H,7-8,12H2,1-3H3,(H,27,28,35);2*3-5,8-10,12,14-15,32H,6-7,11H2,1-2H3,(H,25,26,33);8-11,13H,3-7H2,1-2H3;4-7,9H,2-3H2,1H3,(H,17,18);2H,1H3;1H4;;1H2/q;;;;;;;+1;/p-1
InChIKeyGHWHBUMHKLEUKN-UHFFFAOYSA-M
XLogP10.13
TPSA590.91 Ų
H-Bond Donors7
H-Bond Acceptors42
Rotatable Bonds31
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002009.22
LogP ≤ 510.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze sodium;butyl 4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylate;bis(4-(4-cyclopropylimidazol-1-yl)-N-[6-[1-(1-hydroxypropan-2-yl)tetrazol-5-yl]-2-pyridinyl]-5-methylpyridine-2-carboxamide);2-[5-[6-[[4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carbonyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl acetate;4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylic acid;methane;methanol;hydroxide with MolForge

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Launch Full Analysis

Related Compounds

butyl 4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylate;2-chloro-4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine;5-cyclopropyl-1H-imidazole;bis(4-(4-cyclopropylimidazol-1-yl)-5-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]pyridine-2-carboxamide);2,4-dichloro-5-methylpyridine
CID 157138835
CID 157260719
CID 157260719
4-(1-cyclopropylpyrazol-4-yl)-N-[6-[1-(1-hydroxypropan-2-yl)tetrazol-5-yl]-2-pyridinyl]-5-methylpyridine-2-carboxamide;2-[5-[6-[[4-(1-cyclopropylpyrazol-4-yl)-5-methylpyridine-2-carbonyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl acetate;4-(1-cyclopropylpyrazol-4-yl)-5-methylpyridine-2-carboxylic acid
CID 157777646
butyl 4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylate;2-chloro-4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine;5-cyclopropyl-1H-imidazole;bis(4-(4-cyclopropylimidazol-1-yl)-5-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]pyridine-2-carboxamide);2,4-dichloro-5-methylpyridine;methane
CID 157779586
1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(hydroxymethyl)-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrazole-4-carboxamide;methyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-4-[[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]carbamoyl]pyrazole-3-carboxylate
CID 157891281
2-[5-(6-Amino-2-pyridinyl)tetrazol-1-yl]propyl acetate;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoic acid;2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl acetate
CID 157920156
2-[5-(6-amino-2-pyridinyl)tetrazol-1-yl]propyl acetate;4-(1-cyclopropylpyrazol-4-yl)-N-[6-[1-(1-hydroxypropan-2-yl)tetrazol-5-yl]-2-pyridinyl]-5-methylpyridine-2-carboxamide;2-[5-[6-[[4-(1-cyclopropylpyrazol-4-yl)-5-methylpyridine-2-carbonyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl acetate;4-(1-cyclopropylpyrazol-4-yl)-5-methylpyridine-2-carboxylic acid;1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methyl 4-chloro-5-methylpyridine-2-carboxylate;methyl 4-(1-cyclopropylpyrazol-4-yl)-5-methylpyridine-2-carboxylate
CID 158152186
4-(1-cyclopropylpyrazol-4-yl)-5-methyl-N-[6-(5-propan-2-yltetrazol-1-yl)-2-pyridinyl]pyridine-2-carboxamide;4-(1-cyclopropylpyrazol-4-yl)-5-methylpyridine-2-carboxylic acid;6-(5-propan-2-yltetrazol-1-yl)pyridin-2-amine
CID 158191845
ethyl 1-oxo-2-propan-2-yl-3H-pyrrolo[3,4-c]pyridine-6-carboxylate;1-oxo-2-propan-2-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridine-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine
CID 158564302
4-(1-cyclopropylpyrazol-4-yl)-5-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]pyridine-2-carboxamide;1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;ethyl 4-(1-cyclopropylpyrazol-4-yl)-5-methylpyridine-2-carboxylate;ethyl 4,5-dimethylpyridine-2-carboxylate;ethyl 5-methyl-4-oxo-1H-pyridine-2-carboxylate;6-(1-propan-2-yltetrazol-5-yl)pyridin-2-amine
CID 158768882
butyl 4-(1-cyclopropylpyrazol-4-yl)-5-methylpyridine-2-carboxylate;2-chloro-4-(1-cyclopropylpyrazol-4-yl)-5-methylpyridine;2-chloro-4-iodo-5-methylpyridine;4-(1-cyclopropylpyrazol-4-yl)-5-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]pyridine-2-carboxamide;4-(1-cyclopropylpyrazol-4-yl)-5-methylpyridine-2-carboxylic acid
CID 158779307
CID 159074785
CID 159074785

Frequently Asked Questions

What is the IUPAC name of sodium;butyl 4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylate;bis(4-(4-cyclopropylimidazol-1-yl)-N-[6-[1-(1-hydroxypropan-2-yl)tetrazol-5-yl]-2-pyridinyl]-5-methylpyridine-2-carboxamide);2-[5-[6-[[4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carbonyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl acetate;4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylic acid;methane;methanol;hydroxide?
The IUPAC name of sodium;butyl 4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylate;bis(4-(4-cyclopropylimidazol-1-yl)-N-[6-[1-(1-hydroxypropan-2-yl)tetrazol-5-yl]-2-pyridinyl]-5-methylpyridine-2-carboxamide);2-[5-[6-[[4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carbonyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl acetate;4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylic acid;methane;methanol;hydroxide (CID 158260998) is sodium;butyl 4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylate;bis(4-(4-cyclopropylimidazol-1-yl)-N-[6-[1-(1-hydroxypropan-2-yl)tetrazol-5-yl]-2-pyridinyl]-5-methylpyridine-2-carboxamide);2-[5-[6-[[4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carbonyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl acetate;4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylic acid;methane;methanol;hydroxide.
What is the SMILES notation for sodium;butyl 4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylate;bis(4-(4-cyclopropylimidazol-1-yl)-N-[6-[1-(1-hydroxypropan-2-yl)tetrazol-5-yl]-2-pyridinyl]-5-methylpyridine-2-carboxamide);2-[5-[6-[[4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carbonyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl acetate;4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylic acid;methane;methanol;hydroxide?
The canonical SMILES for sodium;butyl 4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylate;bis(4-(4-cyclopropylimidazol-1-yl)-N-[6-[1-(1-hydroxypropan-2-yl)tetrazol-5-yl]-2-pyridinyl]-5-methylpyridine-2-carboxamide);2-[5-[6-[[4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carbonyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl acetate;4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylic acid;methane;methanol;hydroxide is C.CC(=O)OCC(C)n1nnnc1-c1cccc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(C)cn2)n1.CCCCOC(=O)c1cc(-n2cnc(C3CC3)c2)c(C)cn1.CO.Cc1cnc(C(=O)Nc2cccc(-c3nnnn3C(C)CO)n2)cc1-n1cnc(C2CC2)c1.Cc1cnc(C(=O)Nc2cccc(-c3nnnn3C(C)CO)n2)cc1-n1cnc(C2CC2)c1.Cc1cnc(C(=O)O)cc1-n1cnc(C2CC2)c1.[Na+].[OH-].
What is the InChIKey of sodium;butyl 4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylate;bis(4-(4-cyclopropylimidazol-1-yl)-N-[6-[1-(1-hydroxypropan-2-yl)tetrazol-5-yl]-2-pyridinyl]-5-methylpyridine-2-carboxamide);2-[5-[6-[[4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carbonyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl acetate;4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylic acid;methane;methanol;hydroxide?
The InChIKey is GHWHBUMHKLEUKN-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H25N9O3.2C22H23N9O2.C17H21N3O2.C13H13N3O2.CH4O.CH4.Na.H2O/c1-14-10-25-19(9-21(14)32-11-20(26-13-32)17-7-8-17)24(35)28-22-6-4-5-18(27-22)23-29-30-31-33(23)15(2)12-36-16(3)34;2*1-13-9-23-17(8-19(13)30-10-18(24-12-30)15-6-7-15)22(33)26-20-5-3-4-16(25-20)21-27-28-29-31(21)14(2)11-32;1-3-4-7-22-17(21)14-8-16(12(2)9-18-14)20-10-15(19-11-20)13-5-6-13;1-8-5-14-10(13(17)18)4-12(8)16-6-11(15-7-16)9-2-3-9;1-2;;;/h4-6,9-11,13,15,17H,7-8,12H2,1-3H3,(H,27,28,35);2*3-5,8-10,12,14-15,32H,6-7,11H2,1-2H3,(H,25,26,33);8-11,13H,3-7H2,1-2H3;4-7,9H,2-3H2,1H3,(H,17,18);2H,1H3;1H4;;1H2/q;;;;;;;+1;/p-1.
What are the key properties of sodium;butyl 4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylate;bis(4-(4-cyclopropylimidazol-1-yl)-N-[6-[1-(1-hydroxypropan-2-yl)tetrazol-5-yl]-2-pyridinyl]-5-methylpyridine-2-carboxamide);2-[5-[6-[[4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carbonyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl acetate;4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylic acid;methane;methanol;hydroxide?
sodium;butyl 4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylate;bis(4-(4-cyclopropylimidazol-1-yl)-N-[6-[1-(1-hydroxypropan-2-yl)tetrazol-5-yl]-2-pyridinyl]-5-methylpyridine-2-carboxamide);2-[5-[6-[[4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carbonyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl acetate;4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylic acid;methane;methanol;hydroxide has a molecular weight of 2009.22 g/mol, XLogP of 10.13, 31 rotatable bonds, 7 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;butyl 4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylate;bis(4-(4-cyclopropylimidazol-1-yl)-N-[6-[1-(1-hydroxypropan-2-yl)tetrazol-5-yl]-2-pyridinyl]-5-methylpyridine-2-carboxamide);2-[5-[6-[[4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carbonyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl acetate;4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylic acid;methane;methanol;hydroxide is sourced from PubChem (CID 158260998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).