6-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]pyridazine-3-carboxylic acid

C25H25ClN6O4 — CID 177210972

About 6-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]pyridazine-3-carboxylic acid

6-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]pyridazine-3-carboxylic acid (PubChem CID 177210972) has the molecular formula C25H25ClN6O4 and a molecular weight of 508.97 g/mol. Its IUPAC name is 6-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]pyridazine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]pyridazine-3-carboxylic acid
• PubChem CID: 177210972
• Molecular Formula: C25H25ClN6O4
• Molecular Weight: 508.97 g/mol
• Exact Mass: 508.16
• IUPAC Name: 6-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]pyridazine-3-carboxylic acid
• SMILES: CNC(=O)c1cc(Cl)ncc1NC(=O)C1(c2ccccc2C(C)C)CN(c2ccc(C(=O)O)nn2)C1
• InChI: InChI=1S/C25H25ClN6O4/c1-14(2)15-6-4-5-7-17(15)25(12-32(13-25)21-9-8-18(23(34)35)30-31-21)24(36)29-19-11-28-20(26)10-16(19)22(33)27-3/h4-11,14H,12-13H2,1-3H3,(H,27,33)(H,29,36)(H,34,35)
• InChIKey: JHMPKVIFFOJCRY-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 137.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.97
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]pyridazine-3-carboxylic acid?

The IUPAC name of 6-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]pyridazine-3-carboxylic acid (CID 177210972) is 6-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]pyridazine-3-carboxylic acid.

What is the SMILES notation for 6-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]pyridazine-3-carboxylic acid?

The canonical SMILES for 6-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]pyridazine-3-carboxylic acid is CNC(=O)c1cc(Cl)ncc1NC(=O)C1(c2ccccc2C(C)C)CN(c2ccc(C(=O)O)nn2)C1.

What is the InChIKey of 6-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]pyridazine-3-carboxylic acid?

The InChIKey is JHMPKVIFFOJCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O4/c1-14(2)15-6-4-5-7-17(15)25(12-32(13-25)21-9-8-18(23(34)35)30-31-21)24(36)29-19-11-28-20(26)10-16(19)22(33)27-3/h4-11,14H,12-13H2,1-3H3,(H,27,33)(H,29,36)(H,34,35).

What are the key properties of 6-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]pyridazine-3-carboxylic acid?

6-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]pyridazine-3-carboxylic acid has a molecular weight of 508.97 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 177210972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).