N-[6-chloro-5-ethynyl-2-(4-hydroxybutanoyl)-3-pyridinyl]-6-imidazol-1-ylpyridazine-3-carboxamide;6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-prop-1-ynylpyridine-2-carboxylic acid;5,6-dichloro-3-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]pyridine-2-carboxylic acid

C50H34Cl4N18O9 — CID 167591575

About N-[6-chloro-5-ethynyl-2-(4-hydroxybutanoyl)-3-pyridinyl]-6-imidazol-1-ylpyridazine-3-carboxamide;6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-prop-1-ynylpyridine-2-carboxylic acid;5,6-dichloro-3-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]pyridine-2-carboxylic acid

N-[6-chloro-5-ethynyl-2-(4-hydroxybutanoyl)-3-pyridinyl]-6-imidazol-1-ylpyridazine-3-carboxamide;6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-prop-1-ynylpyridine-2-carboxylic acid;5,6-dichloro-3-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]pyridine-2-carboxylic acid (PubChem CID 167591575) has the molecular formula C50H34Cl4N18O9 and a molecular weight of 1172.75 g/mol. Its IUPAC name is N-[6-chloro-5-ethynyl-2-(4-hydroxybutanoyl)-3-pyridinyl]-6-imidazol-1-ylpyridazine-3-carboxamide;6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-prop-1-ynylpyridine-2-carboxylic acid;5,6-dichloro-3-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: N-[6-chloro-5-ethynyl-2-(4-hydroxybutanoyl)-3-pyridinyl]-6-imidazol-1-ylpyridazine-3-carboxamide;6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-prop-1-ynylpyridine-2-carboxylic acid;5,6-dichloro-3-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 167591575
• Molecular Formula: C50H34Cl4N18O9
• Molecular Weight: 1172.75 g/mol
• Exact Mass: 1170.15
• IUPAC Name: N-[6-chloro-5-ethynyl-2-(4-hydroxybutanoyl)-3-pyridinyl]-6-imidazol-1-ylpyridazine-3-carboxamide;6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-prop-1-ynylpyridine-2-carboxylic acid;5,6-dichloro-3-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]pyridine-2-carboxylic acid
• SMILES: C#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)CCCO)nc1Cl.CC#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)nc1Cl.O=C(Nc1cc(Cl)c(Cl)nc1C(=O)O)c1ccc(-c2cn[nH]c2)nn1
• InChI: InChI=1S/C19H15ClN6O3.C17H11ClN6O3.C14H8Cl2N6O3/c1-2-12-10-14(17(23-18(12)20)15(28)4-3-9-27)22-19(29)13-5-6-16(25-24-13)26-8-7-21-11-26;1-2-3-10-8-12(14(17(26)27)21-15(10)18)20-16(25)11-4-5-13(23-22-11)24-7-6-19-9-24;15-7-3-10(11(14(24)25)20-12(7)16)19-13(23)9-2-1-8(21-22-9)6-4-17-18-5-6/h1,5-8,10-11,27H,3-4,9H2,(H,22,29);4-9H,1H3,(H,20,25)(H,26,27);1-5H,(H,17,18)(H,19,23)(H,24,25)
• InChIKey: IMWLQGGWVDHLFT-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 379.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1172.75
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-5-ethynyl-2-(4-hydroxybutanoyl)-3-pyridinyl]-6-imidazol-1-ylpyridazine-3-carboxamide;6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-prop-1-ynylpyridine-2-carboxylic acid;5,6-dichloro-3-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of N-[6-chloro-5-ethynyl-2-(4-hydroxybutanoyl)-3-pyridinyl]-6-imidazol-1-ylpyridazine-3-carboxamide;6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-prop-1-ynylpyridine-2-carboxylic acid;5,6-dichloro-3-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]pyridine-2-carboxylic acid (CID 167591575) is N-[6-chloro-5-ethynyl-2-(4-hydroxybutanoyl)-3-pyridinyl]-6-imidazol-1-ylpyridazine-3-carboxamide;6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-prop-1-ynylpyridine-2-carboxylic acid;5,6-dichloro-3-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]pyridine-2-carboxylic acid.

What is the SMILES notation for N-[6-chloro-5-ethynyl-2-(4-hydroxybutanoyl)-3-pyridinyl]-6-imidazol-1-ylpyridazine-3-carboxamide;6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-prop-1-ynylpyridine-2-carboxylic acid;5,6-dichloro-3-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for N-[6-chloro-5-ethynyl-2-(4-hydroxybutanoyl)-3-pyridinyl]-6-imidazol-1-ylpyridazine-3-carboxamide;6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-prop-1-ynylpyridine-2-carboxylic acid;5,6-dichloro-3-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]pyridine-2-carboxylic acid is C#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)CCCO)nc1Cl.CC#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)nc1Cl.O=C(Nc1cc(Cl)c(Cl)nc1C(=O)O)c1ccc(-c2cn[nH]c2)nn1.

What is the InChIKey of N-[6-chloro-5-ethynyl-2-(4-hydroxybutanoyl)-3-pyridinyl]-6-imidazol-1-ylpyridazine-3-carboxamide;6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-prop-1-ynylpyridine-2-carboxylic acid;5,6-dichloro-3-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]pyridine-2-carboxylic acid?

The InChIKey is IMWLQGGWVDHLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN6O3.C17H11ClN6O3.C14H8Cl2N6O3/c1-2-12-10-14(17(23-18(12)20)15(28)4-3-9-27)22-19(29)13-5-6-16(25-24-13)26-8-7-21-11-26;1-2-3-10-8-12(14(17(26)27)21-15(10)18)20-16(25)11-4-5-13(23-22-11)24-7-6-19-9-24;15-7-3-10(11(14(24)25)20-12(7)16)19-13(23)9-2-1-8(21-22-9)6-4-17-18-5-6/h1,5-8,10-11,27H,3-4,9H2,(H,22,29);4-9H,1H3,(H,20,25)(H,26,27);1-5H,(H,17,18)(H,19,23)(H,24,25).

What are the key properties of N-[6-chloro-5-ethynyl-2-(4-hydroxybutanoyl)-3-pyridinyl]-6-imidazol-1-ylpyridazine-3-carboxamide;6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-prop-1-ynylpyridine-2-carboxylic acid;5,6-dichloro-3-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]pyridine-2-carboxylic acid?

N-[6-chloro-5-ethynyl-2-(4-hydroxybutanoyl)-3-pyridinyl]-6-imidazol-1-ylpyridazine-3-carboxamide;6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-prop-1-ynylpyridine-2-carboxylic acid;5,6-dichloro-3-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]pyridine-2-carboxylic acid has a molecular weight of 1172.75 g/mol, XLogP of 6.45, 15 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-chloro-5-ethynyl-2-(4-hydroxybutanoyl)-3-pyridinyl]-6-imidazol-1-ylpyridazine-3-carboxamide;6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-prop-1-ynylpyridine-2-carboxylic acid;5,6-dichloro-3-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 167591575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).