6-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid

C35H32Cl2N4O2 — CID 126616776

IUPAC6-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CN2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)n1
InChIInChI=1S/C35H32Cl2N4O2/c36-26-9-4-22(5-10-26)33(23-6-11-27(37)12-7-23)25-8-15-31-30(20-25)34(41(39-31)29-13-14-29)24-16-18-40(19-17-24)21-28-2-1-3-32(38-28)35(42)43/h1-12,15,20,24,29,33H,13-14,16-19,21H2,(H,42,43)
InChIKeyNONSXEVKKKFHIW-UHFFFAOYSA-N
MW611.57 g/mol
LogP8.33
Rot. Bonds8

About 6-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid

6-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 126616776) has the molecular formula C35H32Cl2N4O2 and a molecular weight of 611.57 g/mol. Its IUPAC name is 6-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid
PubChem CID126616776
Molecular FormulaC35H32Cl2N4O2
Molecular Weight611.57 g/mol
Exact Mass610.19
IUPAC Name6-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CN2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)n1
InChIInChI=1S/C35H32Cl2N4O2/c36-26-9-4-22(5-10-26)33(23-6-11-27(37)12-7-23)25-8-15-31-30(20-25)34(41(39-31)29-13-14-29)24-16-18-40(19-17-24)21-28-2-1-3-32(38-28)35(42)43/h1-12,15,20,24,29,33H,13-14,16-19,21H2,(H,42,43)
InChIKeyNONSXEVKKKFHIW-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'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid (CID 126616776) is 6-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid is O=C(O)c1cccc(CN2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)n1.
What is the InChIKey of 6-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid?
The InChIKey is NONSXEVKKKFHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32Cl2N4O2/c36-26-9-4-22(5-10-26)33(23-6-11-27(37)12-7-23)25-8-15-31-30(20-25)34(41(39-31)29-13-14-29)24-16-18-40(19-17-24)21-28-2-1-3-32(38-28)35(42)43/h1-12,15,20,24,29,33H,13-14,16-19,21H2,(H,42,43).
What are the key properties of 6-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid?
6-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-2-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 6-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 126616776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).