7-chloro-3-(2-fluoro-4-methylanilino)-N-[3-(2-hydroxypropan-2-yloxy)propoxy]furo[3,2-c]pyridine-2-carboxamide

C21H23ClFN3O5 — CID 143636089

About 7-chloro-3-(2-fluoro-4-methylanilino)-N-[3-(2-hydroxypropan-2-yloxy)propoxy]furo[3,2-c]pyridine-2-carboxamide

7-chloro-3-(2-fluoro-4-methylanilino)-N-[3-(2-hydroxypropan-2-yloxy)propoxy]furo[3,2-c]pyridine-2-carboxamide (PubChem CID 143636089) has the molecular formula C21H23ClFN3O5 and a molecular weight of 451.88 g/mol. Its IUPAC name is 7-chloro-3-(2-fluoro-4-methylanilino)-N-[3-(2-hydroxypropan-2-yloxy)propoxy]furo[3,2-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-3-(2-fluoro-4-methylanilino)-N-[3-(2-hydroxypropan-2-yloxy)propoxy]furo[3,2-c]pyridine-2-carboxamide
• PubChem CID: 143636089
• Molecular Formula: C21H23ClFN3O5
• Molecular Weight: 451.88 g/mol
• Exact Mass: 451.13
• IUPAC Name: 7-chloro-3-(2-fluoro-4-methylanilino)-N-[3-(2-hydroxypropan-2-yloxy)propoxy]furo[3,2-c]pyridine-2-carboxamide
• SMILES: Cc1ccc(Nc2c(C(=O)NOCCCOC(C)(C)O)oc3c(Cl)cncc23)c(F)c1
• InChI: InChI=1S/C21H23ClFN3O5/c1-12-5-6-16(15(23)9-12)25-17-13-10-24-11-14(22)18(13)31-19(17)20(27)26-30-8-4-7-29-21(2,3)28/h5-6,9-11,25,28H,4,7-8H2,1-3H3,(H,26,27)
• InChIKey: CTSHWODQKDKHHS-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 105.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.88
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(2-fluoro-4-methylanilino)-N-[3-(2-hydroxypropan-2-yloxy)propoxy]furo[3,2-c]pyridine-2-carboxamide?

The IUPAC name of 7-chloro-3-(2-fluoro-4-methylanilino)-N-[3-(2-hydroxypropan-2-yloxy)propoxy]furo[3,2-c]pyridine-2-carboxamide (CID 143636089) is 7-chloro-3-(2-fluoro-4-methylanilino)-N-[3-(2-hydroxypropan-2-yloxy)propoxy]furo[3,2-c]pyridine-2-carboxamide.

What is the SMILES notation for 7-chloro-3-(2-fluoro-4-methylanilino)-N-[3-(2-hydroxypropan-2-yloxy)propoxy]furo[3,2-c]pyridine-2-carboxamide?

The canonical SMILES for 7-chloro-3-(2-fluoro-4-methylanilino)-N-[3-(2-hydroxypropan-2-yloxy)propoxy]furo[3,2-c]pyridine-2-carboxamide is Cc1ccc(Nc2c(C(=O)NOCCCOC(C)(C)O)oc3c(Cl)cncc23)c(F)c1.

What is the InChIKey of 7-chloro-3-(2-fluoro-4-methylanilino)-N-[3-(2-hydroxypropan-2-yloxy)propoxy]furo[3,2-c]pyridine-2-carboxamide?

The InChIKey is CTSHWODQKDKHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O5/c1-12-5-6-16(15(23)9-12)25-17-13-10-24-11-14(22)18(13)31-19(17)20(27)26-30-8-4-7-29-21(2,3)28/h5-6,9-11,25,28H,4,7-8H2,1-3H3,(H,26,27).

What are the key properties of 7-chloro-3-(2-fluoro-4-methylanilino)-N-[3-(2-hydroxypropan-2-yloxy)propoxy]furo[3,2-c]pyridine-2-carboxamide?

7-chloro-3-(2-fluoro-4-methylanilino)-N-[3-(2-hydroxypropan-2-yloxy)propoxy]furo[3,2-c]pyridine-2-carboxamide has a molecular weight of 451.88 g/mol, XLogP of 4.47, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-3-(2-fluoro-4-methylanilino)-N-[3-(2-hydroxypropan-2-yloxy)propoxy]furo[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 143636089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).