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

C35H32Cl2N4O2 — CID 126617182

IUPAC5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(CN2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)c1
InChIInChI=1S/C35H32Cl2N4O2/c36-28-6-1-23(2-7-28)33(24-3-8-29(37)9-4-24)26-5-12-32-31(18-26)34(41(39-32)30-10-11-30)25-13-15-40(16-14-25)21-22-17-27(35(42)43)20-38-19-22/h1-9,12,17-20,25,30,33H,10-11,13-16,21H2,(H,42,43)
InChIKeyZKNNIFSZTRIMQC-UHFFFAOYSA-N
MW611.57 g/mol
LogP8.33
Rot. Bonds8

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

5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid (PubChem CID 126617182) has the molecular formula C35H32Cl2N4O2 and a molecular weight of 611.57 g/mol. Its IUPAC name is 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid
PubChem CID126617182
Molecular FormulaC35H32Cl2N4O2
Molecular Weight611.57 g/mol
Exact Mass610.19
IUPAC Name5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(CN2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)c1
InChIInChI=1S/C35H32Cl2N4O2/c36-28-6-1-23(2-7-28)33(24-3-8-29(37)9-4-24)26-5-12-32-31(18-26)34(41(39-32)30-10-11-30)25-13-15-40(16-14-25)21-22-17-27(35(42)43)20-38-19-22/h1-9,12,17-20,25,30,33H,10-11,13-16,21H2,(H,42,43)
InChIKeyZKNNIFSZTRIMQC-UHFFFAOYSA-N
XLogP8.33
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.57
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

3-[[4-[5-[(4-Chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 126616849
3-[[4-[5-[(4-Chlorophenyl)-(4-fluorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 126617169
3-[[4-[5-[Bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 126616769
6-[[4-[5-[Bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid
CID 126616776
3-[[4-[5-[Bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 126616789
5-[4-[5-[Bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylpyridine-2-carboxylic acid
CID 126616847
3-[[4-[5-[(4-Chlorophenyl)-(4-methylphenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 126616861
4-[[4-[5-[Bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 126616902
3-[[4-[5-[(4-Chlorophenyl)-phenylmethyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 126617120
4-[4-[5-[Bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]benzoic acid
CID 126617173
3-[4-[5-[Bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzoic acid
CID 132471004
3-[4-[5-[Bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]benzoic acid
CID 132471023

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid (CID 126617182) is 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid is O=C(O)c1cncc(CN2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)c1.
What is the InChIKey of 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid?
The InChIKey is ZKNNIFSZTRIMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32Cl2N4O2/c36-28-6-1-23(2-7-28)33(24-3-8-29(37)9-4-24)26-5-12-32-31(18-26)34(41(39-32)30-10-11-30)25-13-15-40(16-14-25)21-22-17-27(35(42)43)20-38-19-22/h1-9,12,17-20,25,30,33H,10-11,13-16,21H2,(H,42,43).
What are the key properties of 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid?
5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid has a molecular weight of 611.57 g/mol, XLogP of 8.33, 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]pyridine-3-carboxylic acid is sourced from PubChem (CID 126617182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).