5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid

C₃₄H₃₁Cl₂N₃O₂S — CID 126617177

About 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid

5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid (PubChem CID 126617177) has the molecular formula C₃₄H₃₁Cl₂N₃O₂S and a molecular weight of 616.61 g/mol. Its IUPAC name is 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid
• PubChem CID: 126617177
• Molecular Formula: C₃₄H₃₁Cl₂N₃O₂S
• Molecular Weight: 616.61 g/mol
• Exact Mass: 615.15
• IUPAC Name: 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid
• SMILES: O=C(O)c1ccc(CN2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)s1
• InChI: InChI=1S/C34H31Cl2N3O2S/c35-25-6-1-21(2-7-25)32(22-3-8-26(36)9-4-22)24-5-13-30-29(19-24)33(39(37-30)27-10-11-27)23-15-17-38(18-16-23)20-28-12-14-31(42-28)34(40)41/h1-9,12-14,19,23,27,32H,10-11,15-18,20H2,(H,40,41)
• InChIKey: NWVJFJMMTDLCED-UHFFFAOYSA-N
• XLogP: 9.00
• TPSA: 58.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.61
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid (CID 126617177) is 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CN2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)s1.

What is the InChIKey of 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid?

The InChIKey is NWVJFJMMTDLCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31Cl2N3O2S/c35-25-6-1-21(2-7-25)32(22-3-8-26(36)9-4-22)24-5-13-30-29(19-24)33(39(37-30)27-10-11-27)23-15-17-38(18-16-23)20-28-12-14-31(42-28)34(40)41/h1-9,12-14,19,23,27,32H,10-11,15-18,20H2,(H,40,41).

What are the key properties of 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid?

5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid has a molecular weight of 616.61 g/mol, XLogP of 9.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 126617177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126617177 — identifiers, structure, computed properties (public domain)

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