3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;morpholin-4-yl-[3-(nonylamino)azetidin-1-yl]methanone

C30H39ClF3N5O5 — CID 158429513

About 3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;morpholin-4-yl-[3-(nonylamino)azetidin-1-yl]methanone

3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;morpholin-4-yl-[3-(nonylamino)azetidin-1-yl]methanone (PubChem CID 158429513) has the molecular formula C30H39ClF3N5O5 and a molecular weight of 642.12 g/mol. Its IUPAC name is 3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;morpholin-4-yl-[3-(nonylamino)azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: 3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;morpholin-4-yl-[3-(nonylamino)azetidin-1-yl]methanone
• PubChem CID: 158429513
• Molecular Formula: C30H39ClF3N5O5
• Molecular Weight: 642.12 g/mol
• Exact Mass: 641.26
• IUPAC Name: 3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;morpholin-4-yl-[3-(nonylamino)azetidin-1-yl]methanone
• SMILES: CCCCCCCCCNC1CN(C(=O)N2CCOCC2)C1.O=C(O)c1nc2c(C(F)(F)F)cc(-c3ccoc3)cn2c1Cl
• InChI: InChI=1S/C17H33N3O2.C13H6ClF3N2O3/c1-2-3-4-5-6-7-8-9-18-16-14-20(15-16)17(21)19-10-12-22-13-11-19;14-10-9(12(20)21)18-11-8(13(15,16)17)3-7(4-19(10)11)6-1-2-22-5-6/h16,18H,2-15H2,1H3;1-5H,(H,20,21)
• InChIKey: HBMDOYAXRSGYIG-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 112.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.12
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;morpholin-4-yl-[3-(nonylamino)azetidin-1-yl]methanone?

The IUPAC name of 3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;morpholin-4-yl-[3-(nonylamino)azetidin-1-yl]methanone (CID 158429513) is 3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;morpholin-4-yl-[3-(nonylamino)azetidin-1-yl]methanone.

What is the SMILES notation for 3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;morpholin-4-yl-[3-(nonylamino)azetidin-1-yl]methanone?

The canonical SMILES for 3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;morpholin-4-yl-[3-(nonylamino)azetidin-1-yl]methanone is CCCCCCCCCNC1CN(C(=O)N2CCOCC2)C1.O=C(O)c1nc2c(C(F)(F)F)cc(-c3ccoc3)cn2c1Cl.

What is the InChIKey of 3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;morpholin-4-yl-[3-(nonylamino)azetidin-1-yl]methanone?

The InChIKey is HBMDOYAXRSGYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O2.C13H6ClF3N2O3/c1-2-3-4-5-6-7-8-9-18-16-14-20(15-16)17(21)19-10-12-22-13-11-19;14-10-9(12(20)21)18-11-8(13(15,16)17)3-7(4-19(10)11)6-1-2-22-5-6/h16,18H,2-15H2,1H3;1-5H,(H,20,21).

What are the key properties of 3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;morpholin-4-yl-[3-(nonylamino)azetidin-1-yl]methanone?

3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;morpholin-4-yl-[3-(nonylamino)azetidin-1-yl]methanone has a molecular weight of 642.12 g/mol, XLogP of 6.43, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;morpholin-4-yl-[3-(nonylamino)azetidin-1-yl]methanone is sourced from PubChem (CID 158429513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).