KJXMOHDZUIUEHA-UHFFFAOYSA-N

C₁₇H₁₅F₅N₄O₅S — CID 150820961

About KJXMOHDZUIUEHA-UHFFFAOYSA-N

KJXMOHDZUIUEHA-UHFFFAOYSA-N (PubChem CID 150820961) has the molecular formula C₁₇H₁₅F₅N₄O₅S and a molecular weight of 482.39 g/mol. Its IUPAC name is N-[6-[2-(difluoromethoxy)ethoxy]-5-fluoro-2-methoxy-3-pyridinyl]-6-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: KJXMOHDZUIUEHA-UHFFFAOYSA-N
• PubChem CID: 150820961
• Molecular Formula: C₁₇H₁₅F₅N₄O₅S
• Molecular Weight: 482.39 g/mol
• Exact Mass: 482.07
• IUPAC Name: N-[6-[2-(difluoromethoxy)ethoxy]-5-fluoro-2-methoxy-3-pyridinyl]-6-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
• SMILES: COc1nc(OCCOC(F)F)c(F)cc1NS(=O)(=O)c1c[nH]c2nc(C(F)F)ccc12
• InChI: InChI=1S/C17H15F5N4O5S/c1-29-16-11(6-9(18)15(25-16)30-4-5-31-17(21)22)26-32(27,28)12-7-23-14-8(12)2-3-10(24-14)13(19)20/h2-3,6-7,13,17,26H,4-5H2,1H3,(H,23,24)
• InChIKey: KJXMOHDZUIUEHA-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.39
LogP ≤ 5	3.46
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 KJXMOHDZUIUEHA-UHFFFAOYSA-N?

The IUPAC name of KJXMOHDZUIUEHA-UHFFFAOYSA-N (CID 150820961) is N-[6-[2-(difluoromethoxy)ethoxy]-5-fluoro-2-methoxy-3-pyridinyl]-6-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide.

What is the SMILES notation for KJXMOHDZUIUEHA-UHFFFAOYSA-N?

The canonical SMILES for KJXMOHDZUIUEHA-UHFFFAOYSA-N is COc1nc(OCCOC(F)F)c(F)cc1NS(=O)(=O)c1c[nH]c2nc(C(F)F)ccc12.

What is the InChIKey of KJXMOHDZUIUEHA-UHFFFAOYSA-N?

The InChIKey is KJXMOHDZUIUEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F5N4O5S/c1-29-16-11(6-9(18)15(25-16)30-4-5-31-17(21)22)26-32(27,28)12-7-23-14-8(12)2-3-10(24-14)13(19)20/h2-3,6-7,13,17,26H,4-5H2,1H3,(H,23,24).

What are the key properties of KJXMOHDZUIUEHA-UHFFFAOYSA-N?

KJXMOHDZUIUEHA-UHFFFAOYSA-N has a molecular weight of 482.39 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for KJXMOHDZUIUEHA-UHFFFAOYSA-N is sourced from PubChem (CID 150820961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 150820961 — identifiers, structure, computed properties (public domain)

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