Omesdafexor

C₃₄H₄₃N₃O₃ — CID 135329968

About Omesdafexor

Omesdafexor (PubChem CID 135329968) has the molecular formula C₃₄H₄₃N₃O₃ and a molecular weight of 541.74 g/mol. Its IUPAC name is N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: Omesdafexor
• PubChem CID: 135329968
• Molecular Formula: C₃₄H₄₃N₃O₃
• Molecular Weight: 541.74 g/mol
• Exact Mass: 541.33
• IUPAC Name: N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
• SMILES: COc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(-c4cnn(C5CC5)c4)c3)CC2)cc1C
• InChI: InChI=1S/C34H43N3O3/c1-23-18-28(12-17-33(23)40-2)25-8-6-24(7-9-25)21-36(34(39)26-10-15-32(38)16-11-26)31-5-3-4-27(19-31)29-20-35-37(22-29)30-13-14-30/h3-5,12,17-20,22,24-26,30,32,38H,6-11,13-16,21H2,1-2H3
• InChIKey: RPBNLMPTFCTXRQ-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.74
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Omesdafexor?

The IUPAC name of Omesdafexor (CID 135329968) is N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide.

What is the SMILES notation for Omesdafexor?

The canonical SMILES for Omesdafexor is COc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(-c4cnn(C5CC5)c4)c3)CC2)cc1C.

What is the InChIKey of Omesdafexor?

The InChIKey is RPBNLMPTFCTXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O3/c1-23-18-28(12-17-33(23)40-2)25-8-6-24(7-9-25)21-36(34(39)26-10-15-32(38)16-11-26)31-5-3-4-27(19-31)29-20-35-37(22-29)30-13-14-30/h3-5,12,17-20,22,24-26,30,32,38H,6-11,13-16,21H2,1-2H3.

What are the key properties of Omesdafexor?

Omesdafexor has a molecular weight of 541.74 g/mol, XLogP of 7.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Omesdafexor is sourced from PubChem (CID 135329968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135329968 — identifiers, structure, computed properties (public domain)

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