3-(2,5-difluoro-4-iodoanilino)-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]furo[3,2-c]pyridine-2-carboxamide

C20H18F2IN3O5 — CID 59704573

About 3-(2,5-difluoro-4-iodoanilino)-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]furo[3,2-c]pyridine-2-carboxamide

3-(2,5-difluoro-4-iodoanilino)-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]furo[3,2-c]pyridine-2-carboxamide (PubChem CID 59704573) has the molecular formula C20H18F2IN3O5 and a molecular weight of 545.28 g/mol. Its IUPAC name is 3-(2,5-difluoro-4-iodoanilino)-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]furo[3,2-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-(2,5-difluoro-4-iodoanilino)-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]furo[3,2-c]pyridine-2-carboxamide
• PubChem CID: 59704573
• Molecular Formula: C20H18F2IN3O5
• Molecular Weight: 545.28 g/mol
• Exact Mass: 545.03
• IUPAC Name: 3-(2,5-difluoro-4-iodoanilino)-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]furo[3,2-c]pyridine-2-carboxamide
• SMILES: CC1(C)OC[C@H](CONC(=O)c2oc3ccncc3c2Nc2cc(F)c(I)cc2F)O1
• InChI: InChI=1S/C20H18F2IN3O5/c1-20(2)28-8-10(31-20)9-29-26-19(27)18-17(11-7-24-4-3-16(11)30-18)25-15-6-12(21)14(23)5-13(15)22/h3-7,10,25H,8-9H2,1-2H3,(H,26,27)/t10-/m1/s1
• InChIKey: XBYCRXWZRGDAPX-SNVBAGLBSA-N
• XLogP: 4.27
• TPSA: 94.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.28
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluoro-4-iodoanilino)-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]furo[3,2-c]pyridine-2-carboxamide?

The IUPAC name of 3-(2,5-difluoro-4-iodoanilino)-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]furo[3,2-c]pyridine-2-carboxamide (CID 59704573) is 3-(2,5-difluoro-4-iodoanilino)-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]furo[3,2-c]pyridine-2-carboxamide.

What is the SMILES notation for 3-(2,5-difluoro-4-iodoanilino)-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]furo[3,2-c]pyridine-2-carboxamide?

The canonical SMILES for 3-(2,5-difluoro-4-iodoanilino)-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]furo[3,2-c]pyridine-2-carboxamide is CC1(C)OC[C@H](CONC(=O)c2oc3ccncc3c2Nc2cc(F)c(I)cc2F)O1.

What is the InChIKey of 3-(2,5-difluoro-4-iodoanilino)-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]furo[3,2-c]pyridine-2-carboxamide?

The InChIKey is XBYCRXWZRGDAPX-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H18F2IN3O5/c1-20(2)28-8-10(31-20)9-29-26-19(27)18-17(11-7-24-4-3-16(11)30-18)25-15-6-12(21)14(23)5-13(15)22/h3-7,10,25H,8-9H2,1-2H3,(H,26,27)/t10-/m1/s1.

What are the key properties of 3-(2,5-difluoro-4-iodoanilino)-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]furo[3,2-c]pyridine-2-carboxamide?

3-(2,5-difluoro-4-iodoanilino)-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]furo[3,2-c]pyridine-2-carboxamide has a molecular weight of 545.28 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-difluoro-4-iodoanilino)-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]furo[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 59704573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).