methyl 4-[1-[[5-chloro-2-[3-(4-fluoro-2-methylanilino)azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoate

C27H26ClFN4O3 — CID 67958192

About methyl 4-[1-[[5-chloro-2-[3-(4-fluoro-2-methylanilino)azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoate

methyl 4-[1-[[5-chloro-2-[3-(4-fluoro-2-methylanilino)azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoate (PubChem CID 67958192) has the molecular formula C27H26ClFN4O3 and a molecular weight of 508.98 g/mol. Its IUPAC name is methyl 4-[1-[[5-chloro-2-[3-(4-fluoro-2-methylanilino)azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[1-[[5-chloro-2-[3-(4-fluoro-2-methylanilino)azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoate
• PubChem CID: 67958192
• Molecular Formula: C27H26ClFN4O3
• Molecular Weight: 508.98 g/mol
• Exact Mass: 508.17
• IUPAC Name: methyl 4-[1-[[5-chloro-2-[3-(4-fluoro-2-methylanilino)azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoate
• SMILES: COC(=O)c1ccc(C2(NC(=O)c3cc(Cl)cnc3N3CC(Nc4ccc(F)cc4C)C3)CC2)cc1
• InChI: InChI=1S/C27H26ClFN4O3/c1-16-11-20(29)7-8-23(16)31-21-14-33(15-21)24-22(12-19(28)13-30-24)25(34)32-27(9-10-27)18-5-3-17(4-6-18)26(35)36-2/h3-8,11-13,21,31H,9-10,14-15H2,1-2H3,(H,32,34)
• InChIKey: JBQVGQBFCFSJHF-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.98
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[[5-chloro-2-[3-(4-fluoro-2-methylanilino)azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoate?

The IUPAC name of methyl 4-[1-[[5-chloro-2-[3-(4-fluoro-2-methylanilino)azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoate (CID 67958192) is methyl 4-[1-[[5-chloro-2-[3-(4-fluoro-2-methylanilino)azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoate.

What is the SMILES notation for methyl 4-[1-[[5-chloro-2-[3-(4-fluoro-2-methylanilino)azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoate?

The canonical SMILES for methyl 4-[1-[[5-chloro-2-[3-(4-fluoro-2-methylanilino)azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoate is COC(=O)c1ccc(C2(NC(=O)c3cc(Cl)cnc3N3CC(Nc4ccc(F)cc4C)C3)CC2)cc1.

What is the InChIKey of methyl 4-[1-[[5-chloro-2-[3-(4-fluoro-2-methylanilino)azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoate?

The InChIKey is JBQVGQBFCFSJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O3/c1-16-11-20(29)7-8-23(16)31-21-14-33(15-21)24-22(12-19(28)13-30-24)25(34)32-27(9-10-27)18-5-3-17(4-6-18)26(35)36-2/h3-8,11-13,21,31H,9-10,14-15H2,1-2H3,(H,32,34).

What are the key properties of methyl 4-[1-[[5-chloro-2-[3-(4-fluoro-2-methylanilino)azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoate?

methyl 4-[1-[[5-chloro-2-[3-(4-fluoro-2-methylanilino)azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoate has a molecular weight of 508.98 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[1-[[5-chloro-2-[3-(4-fluoro-2-methylanilino)azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoate is sourced from PubChem (CID 67958192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).