1-(4-chloro-3-fluorophenyl)-N-[3-fluoro-4-[[2-[(3-hydroxyazetidine-1-carbonyl)amino]-4-pyridinyl]oxy]phenyl]-4-methyl-6-oxopyridazine-3-carboxamide

C27H21ClF2N6O5 — CID 175430328

About 1-(4-chloro-3-fluorophenyl)-N-[3-fluoro-4-[[2-[(3-hydroxyazetidine-1-carbonyl)amino]-4-pyridinyl]oxy]phenyl]-4-methyl-6-oxopyridazine-3-carboxamide

1-(4-chloro-3-fluorophenyl)-N-[3-fluoro-4-[[2-[(3-hydroxyazetidine-1-carbonyl)amino]-4-pyridinyl]oxy]phenyl]-4-methyl-6-oxopyridazine-3-carboxamide (PubChem CID 175430328) has the molecular formula C27H21ClF2N6O5 and a molecular weight of 582.95 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-N-[3-fluoro-4-[[2-[(3-hydroxyazetidine-1-carbonyl)amino]-4-pyridinyl]oxy]phenyl]-4-methyl-6-oxopyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(4-chloro-3-fluorophenyl)-N-[3-fluoro-4-[[2-[(3-hydroxyazetidine-1-carbonyl)amino]-4-pyridinyl]oxy]phenyl]-4-methyl-6-oxopyridazine-3-carboxamide
• PubChem CID: 175430328
• Molecular Formula: C27H21ClF2N6O5
• Molecular Weight: 582.95 g/mol
• Exact Mass: 582.12
• IUPAC Name: 1-(4-chloro-3-fluorophenyl)-N-[3-fluoro-4-[[2-[(3-hydroxyazetidine-1-carbonyl)amino]-4-pyridinyl]oxy]phenyl]-4-methyl-6-oxopyridazine-3-carboxamide
• SMILES: Cc1cc(=O)n(-c2ccc(Cl)c(F)c2)nc1C(=O)Nc1ccc(Oc2ccnc(NC(=O)N3CC(O)C3)c2)c(F)c1
• InChI: InChI=1S/C27H21ClF2N6O5/c1-14-8-24(38)36(16-3-4-19(28)20(29)10-16)34-25(14)26(39)32-15-2-5-22(21(30)9-15)41-18-6-7-31-23(11-18)33-27(40)35-12-17(37)13-35/h2-11,17,37H,12-13H2,1H3,(H,32,39)(H,31,33,40)
• InChIKey: ZJMRMPUWCVRJSH-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 138.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.95
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-N-[3-fluoro-4-[[2-[(3-hydroxyazetidine-1-carbonyl)amino]-4-pyridinyl]oxy]phenyl]-4-methyl-6-oxopyridazine-3-carboxamide?

The IUPAC name of 1-(4-chloro-3-fluorophenyl)-N-[3-fluoro-4-[[2-[(3-hydroxyazetidine-1-carbonyl)amino]-4-pyridinyl]oxy]phenyl]-4-methyl-6-oxopyridazine-3-carboxamide (CID 175430328) is 1-(4-chloro-3-fluorophenyl)-N-[3-fluoro-4-[[2-[(3-hydroxyazetidine-1-carbonyl)amino]-4-pyridinyl]oxy]phenyl]-4-methyl-6-oxopyridazine-3-carboxamide.

What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-N-[3-fluoro-4-[[2-[(3-hydroxyazetidine-1-carbonyl)amino]-4-pyridinyl]oxy]phenyl]-4-methyl-6-oxopyridazine-3-carboxamide?

The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-N-[3-fluoro-4-[[2-[(3-hydroxyazetidine-1-carbonyl)amino]-4-pyridinyl]oxy]phenyl]-4-methyl-6-oxopyridazine-3-carboxamide is Cc1cc(=O)n(-c2ccc(Cl)c(F)c2)nc1C(=O)Nc1ccc(Oc2ccnc(NC(=O)N3CC(O)C3)c2)c(F)c1.

What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-N-[3-fluoro-4-[[2-[(3-hydroxyazetidine-1-carbonyl)amino]-4-pyridinyl]oxy]phenyl]-4-methyl-6-oxopyridazine-3-carboxamide?

The InChIKey is ZJMRMPUWCVRJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF2N6O5/c1-14-8-24(38)36(16-3-4-19(28)20(29)10-16)34-25(14)26(39)32-15-2-5-22(21(30)9-15)41-18-6-7-31-23(11-18)33-27(40)35-12-17(37)13-35/h2-11,17,37H,12-13H2,1H3,(H,32,39)(H,31,33,40).

What are the key properties of 1-(4-chloro-3-fluorophenyl)-N-[3-fluoro-4-[[2-[(3-hydroxyazetidine-1-carbonyl)amino]-4-pyridinyl]oxy]phenyl]-4-methyl-6-oxopyridazine-3-carboxamide?

1-(4-chloro-3-fluorophenyl)-N-[3-fluoro-4-[[2-[(3-hydroxyazetidine-1-carbonyl)amino]-4-pyridinyl]oxy]phenyl]-4-methyl-6-oxopyridazine-3-carboxamide has a molecular weight of 582.95 g/mol, XLogP of 4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-3-fluorophenyl)-N-[3-fluoro-4-[[2-[(3-hydroxyazetidine-1-carbonyl)amino]-4-pyridinyl]oxy]phenyl]-4-methyl-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 175430328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).