GPQFNZOKUXPRFN-UHFFFAOYSA-N

C₂₅H₂₆F₅N₅O₅S — CID 130277505

About GPQFNZOKUXPRFN-UHFFFAOYSA-N

GPQFNZOKUXPRFN-UHFFFAOYSA-N (PubChem CID 130277505) has the molecular formula C₂₅H₂₆F₅N₅O₅S and a molecular weight of 603.57 g/mol. Its IUPAC name is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-methyl-1-methylsulfonyl-1,4-diazepan-5-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: GPQFNZOKUXPRFN-UHFFFAOYSA-N
• PubChem CID: 130277505
• Molecular Formula: C₂₅H₂₆F₅N₅O₅S
• Molecular Weight: 603.57 g/mol
• Exact Mass: 603.16
• IUPAC Name: 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-methyl-1-methylsulfonyl-1,4-diazepan-5-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
• SMILES: CN1CCN(S(C)(=O)=O)CCC1CNC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2Cc1cccc2c1OC(F)(F)O2
• InChI: InChI=1S/C25H26F5N5O5S/c1-33-10-11-34(41(2,37)38)9-8-17(33)13-31-22(36)15-6-7-19-18(12-15)32-23(24(26,27)28)35(19)14-16-4-3-5-20-21(16)40-25(29,30)39-20/h3-7,12,17H,8-11,13-14H2,1-2H3,(H,31,36)
• InChIKey: GPQFNZOKUXPRFN-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 106.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.57
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of GPQFNZOKUXPRFN-UHFFFAOYSA-N?

The IUPAC name of GPQFNZOKUXPRFN-UHFFFAOYSA-N (CID 130277505) is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-methyl-1-methylsulfonyl-1,4-diazepan-5-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.

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

The canonical SMILES for GPQFNZOKUXPRFN-UHFFFAOYSA-N is CN1CCN(S(C)(=O)=O)CCC1CNC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2Cc1cccc2c1OC(F)(F)O2.

What is the InChIKey of GPQFNZOKUXPRFN-UHFFFAOYSA-N?

The InChIKey is GPQFNZOKUXPRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F5N5O5S/c1-33-10-11-34(41(2,37)38)9-8-17(33)13-31-22(36)15-6-7-19-18(12-15)32-23(24(26,27)28)35(19)14-16-4-3-5-20-21(16)40-25(29,30)39-20/h3-7,12,17H,8-11,13-14H2,1-2H3,(H,31,36).

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

GPQFNZOKUXPRFN-UHFFFAOYSA-N has a molecular weight of 603.57 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for GPQFNZOKUXPRFN-UHFFFAOYSA-N is sourced from PubChem (CID 130277505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130277505 — identifiers, structure, computed properties (public domain)

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