2-[[6-(5-amino-1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoic acid;2-[(6-carbamoylpyridine-3-carbonyl)amino]-4,5-difluorobenzoic acid;methyl 2-[[5-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-difluorobenzoate;methyl 2-[(6-aminopyrimidine-4-carbonyl)amino]-5-chloro-4-methoxybenzoate

C60H46ClF6N19O14 — CID 167575591

About 2-[[6-(5-amino-1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoic acid;2-[(6-carbamoylpyridine-3-carbonyl)amino]-4,5-difluorobenzoic acid;methyl 2-[[5-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-difluorobenzoate;methyl 2-[(6-aminopyrimidine-4-carbonyl)amino]-5-chloro-4-methoxybenzoate

2-[[6-(5-amino-1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoic acid;2-[(6-carbamoylpyridine-3-carbonyl)amino]-4,5-difluorobenzoic acid;methyl 2-[[5-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-difluorobenzoate;methyl 2-[(6-aminopyrimidine-4-carbonyl)amino]-5-chloro-4-methoxybenzoate (PubChem CID 167575591) has the molecular formula C60H46ClF6N19O14 and a molecular weight of 1406.59 g/mol. Its IUPAC name is 2-[[6-(5-amino-1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoic acid;2-[(6-carbamoylpyridine-3-carbonyl)amino]-4,5-difluorobenzoic acid;methyl 2-[[5-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-difluorobenzoate;methyl 2-[(6-aminopyrimidine-4-carbonyl)amino]-5-chloro-4-methoxybenzoate.

Molecular Properties

• Compound Name: 2-[[6-(5-amino-1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoic acid;2-[(6-carbamoylpyridine-3-carbonyl)amino]-4,5-difluorobenzoic acid;methyl 2-[[5-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-difluorobenzoate;methyl 2-[(6-aminopyrimidine-4-carbonyl)amino]-5-chloro-4-methoxybenzoate
• PubChem CID: 167575591
• Molecular Formula: C60H46ClF6N19O14
• Molecular Weight: 1406.59 g/mol
• Exact Mass: 1405.31
• IUPAC Name: 2-[[6-(5-amino-1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoic acid;2-[(6-carbamoylpyridine-3-carbonyl)amino]-4,5-difluorobenzoic acid;methyl 2-[[5-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-difluorobenzoate;methyl 2-[(6-aminopyrimidine-4-carbonyl)amino]-5-chloro-4-methoxybenzoate
• SMILES: COC(=O)c1cc(Cl)c(OC)cc1NC(=O)c1cc(N)ncn1.COC(=O)c1cc(F)c(F)cc1NC(=O)c1cc(CN)c(-n2ccnc2)nn1.NC(=O)c1ccc(C(=O)Nc2cc(F)c(F)cc2C(=O)O)cn1.Nc1[nH]ncc1-c1ccc(C(=O)Nc2cc(F)c(F)cc2C(=O)O)nn1
• InChI: InChI=1S/C17H14F2N6O3.C15H10F2N6O3.C14H13ClN4O4.C14H9F2N3O4/c1-28-17(27)10-5-11(18)12(19)6-13(10)22-16(26)14-4-9(7-20)15(24-23-14)25-3-2-21-8-25;16-8-3-6(15(25)26)12(4-9(8)17)20-14(24)11-2-1-10(21-22-11)7-5-19-23-13(7)18;1-22-11-4-9(7(3-8(11)15)14(21)23-2)19-13(20)10-5-12(16)18-6-17-10;15-8-3-7(14(22)23)11(4-9(8)16)19-13(21)6-1-2-10(12(17)20)18-5-6/h2-6,8H,7,20H2,1H3,(H,22,26);1-5H,(H,20,24)(H,25,26)(H3,18,19,23);3-6H,1-2H3,(H,19,20)(H2,16,17,18);1-5H,(H2,17,20)(H,19,21)(H,22,23)
• InChIKey: GMGPMRROATVXHE-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 510.71 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1406.59
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(5-amino-1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoic acid;2-[(6-carbamoylpyridine-3-carbonyl)amino]-4,5-difluorobenzoic acid;methyl 2-[[5-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-difluorobenzoate;methyl 2-[(6-aminopyrimidine-4-carbonyl)amino]-5-chloro-4-methoxybenzoate?

The IUPAC name of 2-[[6-(5-amino-1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoic acid;2-[(6-carbamoylpyridine-3-carbonyl)amino]-4,5-difluorobenzoic acid;methyl 2-[[5-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-difluorobenzoate;methyl 2-[(6-aminopyrimidine-4-carbonyl)amino]-5-chloro-4-methoxybenzoate (CID 167575591) is 2-[[6-(5-amino-1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoic acid;2-[(6-carbamoylpyridine-3-carbonyl)amino]-4,5-difluorobenzoic acid;methyl 2-[[5-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-difluorobenzoate;methyl 2-[(6-aminopyrimidine-4-carbonyl)amino]-5-chloro-4-methoxybenzoate.

What is the SMILES notation for 2-[[6-(5-amino-1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoic acid;2-[(6-carbamoylpyridine-3-carbonyl)amino]-4,5-difluorobenzoic acid;methyl 2-[[5-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-difluorobenzoate;methyl 2-[(6-aminopyrimidine-4-carbonyl)amino]-5-chloro-4-methoxybenzoate?

The canonical SMILES for 2-[[6-(5-amino-1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoic acid;2-[(6-carbamoylpyridine-3-carbonyl)amino]-4,5-difluorobenzoic acid;methyl 2-[[5-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-difluorobenzoate;methyl 2-[(6-aminopyrimidine-4-carbonyl)amino]-5-chloro-4-methoxybenzoate is COC(=O)c1cc(Cl)c(OC)cc1NC(=O)c1cc(N)ncn1.COC(=O)c1cc(F)c(F)cc1NC(=O)c1cc(CN)c(-n2ccnc2)nn1.NC(=O)c1ccc(C(=O)Nc2cc(F)c(F)cc2C(=O)O)cn1.Nc1[nH]ncc1-c1ccc(C(=O)Nc2cc(F)c(F)cc2C(=O)O)nn1.

What is the InChIKey of 2-[[6-(5-amino-1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoic acid;2-[(6-carbamoylpyridine-3-carbonyl)amino]-4,5-difluorobenzoic acid;methyl 2-[[5-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-difluorobenzoate;methyl 2-[(6-aminopyrimidine-4-carbonyl)amino]-5-chloro-4-methoxybenzoate?

The InChIKey is GMGPMRROATVXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N6O3.C15H10F2N6O3.C14H13ClN4O4.C14H9F2N3O4/c1-28-17(27)10-5-11(18)12(19)6-13(10)22-16(26)14-4-9(7-20)15(24-23-14)25-3-2-21-8-25;16-8-3-6(15(25)26)12(4-9(8)17)20-14(24)11-2-1-10(21-22-11)7-5-19-23-13(7)18;1-22-11-4-9(7(3-8(11)15)14(21)23-2)19-13(20)10-5-12(16)18-6-17-10;15-8-3-7(14(22)23)11(4-9(8)16)19-13(21)6-1-2-10(12(17)20)18-5-6/h2-6,8H,7,20H2,1H3,(H,22,26);1-5H,(H,20,24)(H,25,26)(H3,18,19,23);3-6H,1-2H3,(H,19,20)(H2,16,17,18);1-5H,(H2,17,20)(H,19,21)(H,22,23).

What are the key properties of 2-[[6-(5-amino-1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoic acid;2-[(6-carbamoylpyridine-3-carbonyl)amino]-4,5-difluorobenzoic acid;methyl 2-[[5-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-difluorobenzoate;methyl 2-[(6-aminopyrimidine-4-carbonyl)amino]-5-chloro-4-methoxybenzoate?

2-[[6-(5-amino-1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoic acid;2-[(6-carbamoylpyridine-3-carbonyl)amino]-4,5-difluorobenzoic acid;methyl 2-[[5-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-difluorobenzoate;methyl 2-[(6-aminopyrimidine-4-carbonyl)amino]-5-chloro-4-methoxybenzoate has a molecular weight of 1406.59 g/mol, XLogP of 6.28, 17 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(5-amino-1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoic acid;2-[(6-carbamoylpyridine-3-carbonyl)amino]-4,5-difluorobenzoic acid;methyl 2-[[5-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-difluorobenzoate;methyl 2-[(6-aminopyrimidine-4-carbonyl)amino]-5-chloro-4-methoxybenzoate is sourced from PubChem (CID 167575591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).