1-[1-[1-(2-cyclohexyl-2,2-difluoroethyl)piperidin-4-yl]indol-4-yl]-1,3-diazinane-2,4-dione;6-methoxy-1H-indazole-5-carboxylic acid

C₃₄H₄₀F₂N₆O₅ — CID 177065275

About 1-[1-[1-(2-cyclohexyl-2,2-difluoroethyl)piperidin-4-yl]indol-4-yl]-1,3-diazinane-2,4-dione;6-methoxy-1H-indazole-5-carboxylic acid

1-[1-[1-(2-cyclohexyl-2,2-difluoroethyl)piperidin-4-yl]indol-4-yl]-1,3-diazinane-2,4-dione;6-methoxy-1H-indazole-5-carboxylic acid (PubChem CID 177065275) has the molecular formula C₃₄H₄₀F₂N₆O₅ and a molecular weight of 650.73 g/mol. Its IUPAC name is 1-[1-[1-(2-cyclohexyl-2,2-difluoroethyl)piperidin-4-yl]indol-4-yl]-1,3-diazinane-2,4-dione;6-methoxy-1H-indazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[1-(2-cyclohexyl-2,2-difluoroethyl)piperidin-4-yl]indol-4-yl]-1,3-diazinane-2,4-dione;6-methoxy-1H-indazole-5-carboxylic acid
• PubChem CID: 177065275
• Molecular Formula: C₃₄H₄₀F₂N₆O₅
• Molecular Weight: 650.73 g/mol
• Exact Mass: 650.30
• IUPAC Name: 1-[1-[1-(2-cyclohexyl-2,2-difluoroethyl)piperidin-4-yl]indol-4-yl]-1,3-diazinane-2,4-dione;6-methoxy-1H-indazole-5-carboxylic acid
• SMILES: COc1cc2[nH]ncc2cc1C(=O)O.O=C1CCN(c2cccc3c2ccn3C2CCN(CC(F)(F)C3CCCCC3)CC2)C(=O)N1
• InChI: InChI=1S/C25H32F2N4O2.C9H8N2O3/c26-25(27,18-5-2-1-3-6-18)17-29-13-9-19(10-14-29)30-15-11-20-21(30)7-4-8-22(20)31-16-12-23(32)28-24(31)33;1-14-8-3-7-5(4-10-11-7)2-6(8)9(12)13/h4,7-8,11,15,18-19H,1-3,5-6,9-10,12-14,16-17H2,(H,28,32,33);2-4H,1H3,(H,10,11)(H,12,13)
• InChIKey: ZDANQTDFZRNEOO-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 132.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.73
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(2-cyclohexyl-2,2-difluoroethyl)piperidin-4-yl]indol-4-yl]-1,3-diazinane-2,4-dione;6-methoxy-1H-indazole-5-carboxylic acid?

The IUPAC name of 1-[1-[1-(2-cyclohexyl-2,2-difluoroethyl)piperidin-4-yl]indol-4-yl]-1,3-diazinane-2,4-dione;6-methoxy-1H-indazole-5-carboxylic acid (CID 177065275) is 1-[1-[1-(2-cyclohexyl-2,2-difluoroethyl)piperidin-4-yl]indol-4-yl]-1,3-diazinane-2,4-dione;6-methoxy-1H-indazole-5-carboxylic acid.

What is the SMILES notation for 1-[1-[1-(2-cyclohexyl-2,2-difluoroethyl)piperidin-4-yl]indol-4-yl]-1,3-diazinane-2,4-dione;6-methoxy-1H-indazole-5-carboxylic acid?

The canonical SMILES for 1-[1-[1-(2-cyclohexyl-2,2-difluoroethyl)piperidin-4-yl]indol-4-yl]-1,3-diazinane-2,4-dione;6-methoxy-1H-indazole-5-carboxylic acid is COc1cc2[nH]ncc2cc1C(=O)O.O=C1CCN(c2cccc3c2ccn3C2CCN(CC(F)(F)C3CCCCC3)CC2)C(=O)N1.

What is the InChIKey of 1-[1-[1-(2-cyclohexyl-2,2-difluoroethyl)piperidin-4-yl]indol-4-yl]-1,3-diazinane-2,4-dione;6-methoxy-1H-indazole-5-carboxylic acid?

The InChIKey is ZDANQTDFZRNEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N4O2.C9H8N2O3/c26-25(27,18-5-2-1-3-6-18)17-29-13-9-19(10-14-29)30-15-11-20-21(30)7-4-8-22(20)31-16-12-23(32)28-24(31)33;1-14-8-3-7-5(4-10-11-7)2-6(8)9(12)13/h4,7-8,11,15,18-19H,1-3,5-6,9-10,12-14,16-17H2,(H,28,32,33);2-4H,1H3,(H,10,11)(H,12,13).

What are the key properties of 1-[1-[1-(2-cyclohexyl-2,2-difluoroethyl)piperidin-4-yl]indol-4-yl]-1,3-diazinane-2,4-dione;6-methoxy-1H-indazole-5-carboxylic acid?

1-[1-[1-(2-cyclohexyl-2,2-difluoroethyl)piperidin-4-yl]indol-4-yl]-1,3-diazinane-2,4-dione;6-methoxy-1H-indazole-5-carboxylic acid has a molecular weight of 650.73 g/mol, XLogP of 6.21, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[1-(2-cyclohexyl-2,2-difluoroethyl)piperidin-4-yl]indol-4-yl]-1,3-diazinane-2,4-dione;6-methoxy-1H-indazole-5-carboxylic acid is sourced from PubChem (CID 177065275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177065275 — identifiers, structure, computed properties (public domain)

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