sodium;3-[[6-(cyclopropanecarbonylamino)-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoic acid;cyclopropanecarboxamide;4,6-dichloro-N-methylpyridazine-3-carboxamide;ethyl 3-amino-2-(hydroxymethyl)benzoate;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-(hydroxymethyl)benzoate;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;ethyl 3-[[6-(cyclopropanecarbonylamino)-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;hydroxide

C90H102Cl4N23NaO21 — CID 158043190

IUPACsodium;3-[[6-(cyclopropanecarbonylamino)-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoic acid;cyclopropanecarboxamide;4,6-dichloro-N-methylpyridazine-3-carboxamide;ethyl 3-amino-2-(hydroxymethyl)benzoate;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-(hydroxymethyl)benzoate;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;ethyl 3-[[6-(cyclopropanecarbonylamino)-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;hydroxide
SMILESCCOC(=O)c1cccc(N)c1CO.CCOC(=O)c1cccc(Nc2cc(Cl)nnc2C(=O)NC)c1C.CCOC(=O)c1cccc(Nc2cc(Cl)nnc2C(=O)NC)c1CO.CCOC(=O)c1cccc(Nc2cc(NC(=O)C3CC3)nnc2C(=O)NC)c1C.CNC(=O)c1nnc(Cl)cc1Cl.CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)O)c1C.NC(=O)C1CC1.[Na+].[OH-]
InChIInChI=1S/C20H23N5O4.C18H19N5O4.C16H17ClN4O4.C16H17ClN4O3.C10H13NO3.C6H5Cl2N3O.C4H7NO.Na.H2O/c1-4-29-20(28)13-6-5-7-14(11(13)2)22-15-10-16(23-18(26)12-8-9-12)24-25-17(15)19(27)21-3;1-9-11(18(26)27)4-3-5-12(9)20-13-8-14(21-16(24)10-6-7-10)22-23-15(13)17(25)19-2;1-3-25-16(24)9-5-4-6-11(10(9)8-22)19-12-7-13(17)20-21-14(12)15(23)18-2;1-4-24-16(23)10-6-5-7-11(9(10)2)19-12-8-13(17)20-21-14(12)15(22)18-3;1-2-14-10(13)7-4-3-5-9(11)8(7)6-12;1-9-6(12)5-3(7)2-4(8)10-11-5;5-4(6)3-1-2-3;;/h5-7,10,12H,4,8-9H2,1-3H3,(H,21,27)(H2,22,23,24,26);3-5,8,10H,6-7H2,1-2H3,(H,19,25)(H,26,27)(H2,20,21,22,24);4-7,22H,3,8H2,1-2H3,(H,18,23)(H,19,20);5-8H,4H2,1-3H3,(H,18,22)(H,19,20);3-5,12H,2,6,11H2,1H3;2H,1H3,(H,9,12);3H,1-2H2,(H2,5,6);;1H2/q;;;;;;;+1;/p-1
InChIKeyFIPHGKMRMWNKRC-UHFFFAOYSA-M
MW2006.75 g/mol
LogP7.76
Rot. Bonds29

About sodium;3-[[6-(cyclopropanecarbonylamino)-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoic acid;cyclopropanecarboxamide;4,6-dichloro-N-methylpyridazine-3-carboxamide;ethyl 3-amino-2-(hydroxymethyl)benzoate;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-(hydroxymethyl)benzoate;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;ethyl 3-[[6-(cyclopropanecarbonylamino)-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;hydroxide

sodium;3-[[6-(cyclopropanecarbonylamino)-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoic acid;cyclopropanecarboxamide;4,6-dichloro-N-methylpyridazine-3-carboxamide;ethyl 3-amino-2-(hydroxymethyl)benzoate;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-(hydroxymethyl)benzoate;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;ethyl 3-[[6-(cyclopropanecarbonylamino)-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;hydroxide (PubChem CID 158043190) has the molecular formula C90H102Cl4N23NaO21 and a molecular weight of 2006.75 g/mol. Its IUPAC name is sodium;3-[[6-(cyclopropanecarbonylamino)-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoic acid;cyclopropanecarboxamide;4,6-dichloro-N-methylpyridazine-3-carboxamide;ethyl 3-amino-2-(hydroxymethyl)benzoate;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-(hydroxymethyl)benzoate;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;ethyl 3-[[6-(cyclopropanecarbonylamino)-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;hydroxide.

Molecular Properties

Compound Namesodium;3-[[6-(cyclopropanecarbonylamino)-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoic acid;cyclopropanecarboxamide;4,6-dichloro-N-methylpyridazine-3-carboxamide;ethyl 3-amino-2-(hydroxymethyl)benzoate;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-(hydroxymethyl)benzoate;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;ethyl 3-[[6-(cyclopropanecarbonylamino)-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;hydroxide
PubChem CID158043190
Molecular FormulaC90H102Cl4N23NaO21
Molecular Weight2006.75 g/mol
Exact Mass2003.63
IUPAC Namesodium;3-[[6-(cyclopropanecarbonylamino)-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoic acid;cyclopropanecarboxamide;4,6-dichloro-N-methylpyridazine-3-carboxamide;ethyl 3-amino-2-(hydroxymethyl)benzoate;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-(hydroxymethyl)benzoate;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;ethyl 3-[[6-(cyclopropanecarbonylamino)-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;hydroxide
SMILESCCOC(=O)c1cccc(N)c1CO.CCOC(=O)c1cccc(Nc2cc(Cl)nnc2C(=O)NC)c1C.CCOC(=O)c1cccc(Nc2cc(Cl)nnc2C(=O)NC)c1CO.CCOC(=O)c1cccc(Nc2cc(NC(=O)C3CC3)nnc2C(=O)NC)c1C.CNC(=O)c1nnc(Cl)cc1Cl.CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)O)c1C.NC(=O)C1CC1.[Na+].[OH-]
InChIInChI=1S/C20H23N5O4.C18H19N5O4.C16H17ClN4O4.C16H17ClN4O3.C10H13NO3.C6H5Cl2N3O.C4H7NO.Na.H2O/c1-4-29-20(28)13-6-5-7-14(11(13)2)22-15-10-16(23-18(26)12-8-9-12)24-25-17(15)19(27)21-3;1-9-11(18(26)27)4-3-5-12(9)20-13-8-14(21-16(24)10-6-7-10)22-23-15(13)17(25)19-2;1-3-25-16(24)9-5-4-6-11(10(9)8-22)19-12-7-13(17)20-21-14(12)15(23)18-2;1-4-24-16(23)10-6-5-7-11(9(10)2)19-12-8-13(17)20-21-14(12)15(22)18-3;1-2-14-10(13)7-4-3-5-9(11)8(7)6-12;1-9-6(12)5-3(7)2-4(8)10-11-5;5-4(6)3-1-2-3;;/h5-7,10,12H,4,8-9H2,1-3H3,(H,21,27)(H2,22,23,24,26);3-5,8,10H,6-7H2,1-2H3,(H,19,25)(H,26,27)(H2,20,21,22,24);4-7,22H,3,8H2,1-2H3,(H,18,23)(H,19,20);5-8H,4H2,1-3H3,(H,18,22)(H,19,20);3-5,12H,2,6,11H2,1H3;2H,1H3,(H,9,12);3H,1-2H2,(H2,5,6);;1H2/q;;;;;;;+1;/p-1
InChIKeyFIPHGKMRMWNKRC-UHFFFAOYSA-M
XLogP7.76
TPSA662.79 Ų
H-Bond Donors16
H-Bond Acceptors35
Rotatable Bonds29
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002006.75
LogP ≤ 57.76
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze sodium;3-[[6-(cyclopropanecarbonylamino)-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoic acid;cyclopropanecarboxamide;4,6-dichloro-N-methylpyridazine-3-carboxamide;ethyl 3-amino-2-(hydroxymethyl)benzoate;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-(hydroxymethyl)benzoate;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;ethyl 3-[[6-(cyclopropanecarbonylamino)-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;3-[[6-(cyclopropanecarbonylamino)-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoic acid;cyclopropanecarboxamide;4,6-dichloro-N-methylpyridazine-3-carboxamide;ethyl 3-amino-2-(hydroxymethyl)benzoate;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-(hydroxymethyl)benzoate;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;ethyl 3-[[6-(cyclopropanecarbonylamino)-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;hydroxide?
The IUPAC name of sodium;3-[[6-(cyclopropanecarbonylamino)-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoic acid;cyclopropanecarboxamide;4,6-dichloro-N-methylpyridazine-3-carboxamide;ethyl 3-amino-2-(hydroxymethyl)benzoate;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-(hydroxymethyl)benzoate;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;ethyl 3-[[6-(cyclopropanecarbonylamino)-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;hydroxide (CID 158043190) is sodium;3-[[6-(cyclopropanecarbonylamino)-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoic acid;cyclopropanecarboxamide;4,6-dichloro-N-methylpyridazine-3-carboxamide;ethyl 3-amino-2-(hydroxymethyl)benzoate;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-(hydroxymethyl)benzoate;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;ethyl 3-[[6-(cyclopropanecarbonylamino)-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;hydroxide.
What is the SMILES notation for sodium;3-[[6-(cyclopropanecarbonylamino)-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoic acid;cyclopropanecarboxamide;4,6-dichloro-N-methylpyridazine-3-carboxamide;ethyl 3-amino-2-(hydroxymethyl)benzoate;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-(hydroxymethyl)benzoate;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;ethyl 3-[[6-(cyclopropanecarbonylamino)-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;hydroxide?
The canonical SMILES for sodium;3-[[6-(cyclopropanecarbonylamino)-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoic acid;cyclopropanecarboxamide;4,6-dichloro-N-methylpyridazine-3-carboxamide;ethyl 3-amino-2-(hydroxymethyl)benzoate;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-(hydroxymethyl)benzoate;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;ethyl 3-[[6-(cyclopropanecarbonylamino)-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;hydroxide is CCOC(=O)c1cccc(N)c1CO.CCOC(=O)c1cccc(Nc2cc(Cl)nnc2C(=O)NC)c1C.CCOC(=O)c1cccc(Nc2cc(Cl)nnc2C(=O)NC)c1CO.CCOC(=O)c1cccc(Nc2cc(NC(=O)C3CC3)nnc2C(=O)NC)c1C.CNC(=O)c1nnc(Cl)cc1Cl.CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)O)c1C.NC(=O)C1CC1.[Na+].[OH-].
What is the InChIKey of sodium;3-[[6-(cyclopropanecarbonylamino)-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoic acid;cyclopropanecarboxamide;4,6-dichloro-N-methylpyridazine-3-carboxamide;ethyl 3-amino-2-(hydroxymethyl)benzoate;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-(hydroxymethyl)benzoate;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;ethyl 3-[[6-(cyclopropanecarbonylamino)-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;hydroxide?
The InChIKey is FIPHGKMRMWNKRC-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H23N5O4.C18H19N5O4.C16H17ClN4O4.C16H17ClN4O3.C10H13NO3.C6H5Cl2N3O.C4H7NO.Na.H2O/c1-4-29-20(28)13-6-5-7-14(11(13)2)22-15-10-16(23-18(26)12-8-9-12)24-25-17(15)19(27)21-3;1-9-11(18(26)27)4-3-5-12(9)20-13-8-14(21-16(24)10-6-7-10)22-23-15(13)17(25)19-2;1-3-25-16(24)9-5-4-6-11(10(9)8-22)19-12-7-13(17)20-21-14(12)15(23)18-2;1-4-24-16(23)10-6-5-7-11(9(10)2)19-12-8-13(17)20-21-14(12)15(22)18-3;1-2-14-10(13)7-4-3-5-9(11)8(7)6-12;1-9-6(12)5-3(7)2-4(8)10-11-5;5-4(6)3-1-2-3;;/h5-7,10,12H,4,8-9H2,1-3H3,(H,21,27)(H2,22,23,24,26);3-5,8,10H,6-7H2,1-2H3,(H,19,25)(H,26,27)(H2,20,21,22,24);4-7,22H,3,8H2,1-2H3,(H,18,23)(H,19,20);5-8H,4H2,1-3H3,(H,18,22)(H,19,20);3-5,12H,2,6,11H2,1H3;2H,1H3,(H,9,12);3H,1-2H2,(H2,5,6);;1H2/q;;;;;;;+1;/p-1.
What are the key properties of sodium;3-[[6-(cyclopropanecarbonylamino)-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoic acid;cyclopropanecarboxamide;4,6-dichloro-N-methylpyridazine-3-carboxamide;ethyl 3-amino-2-(hydroxymethyl)benzoate;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-(hydroxymethyl)benzoate;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;ethyl 3-[[6-(cyclopropanecarbonylamino)-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;hydroxide?
sodium;3-[[6-(cyclopropanecarbonylamino)-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoic acid;cyclopropanecarboxamide;4,6-dichloro-N-methylpyridazine-3-carboxamide;ethyl 3-amino-2-(hydroxymethyl)benzoate;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-(hydroxymethyl)benzoate;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;ethyl 3-[[6-(cyclopropanecarbonylamino)-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;hydroxide has a molecular weight of 2006.75 g/mol, XLogP of 7.76, 29 rotatable bonds, 16 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-[[6-(cyclopropanecarbonylamino)-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoic acid;cyclopropanecarboxamide;4,6-dichloro-N-methylpyridazine-3-carboxamide;ethyl 3-amino-2-(hydroxymethyl)benzoate;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-(hydroxymethyl)benzoate;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;ethyl 3-[[6-(cyclopropanecarbonylamino)-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;hydroxide is sourced from PubChem (CID 158043190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).