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

C34H30Cl2N4O4S — CID 126616847

IUPAC5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylpyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)cn1
InChIInChI=1S/C34H30Cl2N4O4S/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(40(38-30)27-10-11-27)23-15-17-39(18-16-23)45(43,44)28-12-14-31(34(41)42)37-20-28/h1-9,12-14,19-20,23,27,32H,10-11,15-18H2,(H,41,42)
InChIKeyJAVGJXJWGQAMNW-UHFFFAOYSA-N
MW661.61 g/mol
LogP7.52
Rot. Bonds8

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

5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylpyridine-2-carboxylic acid (PubChem CID 126616847) has the molecular formula C34H30Cl2N4O4S and a molecular weight of 661.61 g/mol. Its IUPAC name is 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylpyridine-2-carboxylic acid
PubChem CID126616847
Molecular FormulaC34H30Cl2N4O4S
Molecular Weight661.61 g/mol
Exact Mass660.14
IUPAC Name5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylpyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)cn1
InChIInChI=1S/C34H30Cl2N4O4S/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(40(38-30)27-10-11-27)23-15-17-39(18-16-23)45(43,44)28-12-14-31(34(41)42)37-20-28/h1-9,12-14,19-20,23,27,32H,10-11,15-18H2,(H,41,42)
InChIKeyJAVGJXJWGQAMNW-UHFFFAOYSA-N
XLogP7.52
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.61
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylpyridine-2-carboxylic acid?
The IUPAC name of 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylpyridine-2-carboxylic acid (CID 126616847) is 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylpyridine-2-carboxylic acid.
What is the SMILES notation for 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylpyridine-2-carboxylic acid?
The canonical SMILES for 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylpyridine-2-carboxylic acid is O=C(O)c1ccc(S(=O)(=O)N2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)cn1.
What is the InChIKey of 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylpyridine-2-carboxylic acid?
The InChIKey is JAVGJXJWGQAMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30Cl2N4O4S/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(40(38-30)27-10-11-27)23-15-17-39(18-16-23)45(43,44)28-12-14-31(34(41)42)37-20-28/h1-9,12-14,19-20,23,27,32H,10-11,15-18H2,(H,41,42).
What are the key properties of 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylpyridine-2-carboxylic acid?
5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylpyridine-2-carboxylic acid has a molecular weight of 661.61 g/mol, XLogP of 7.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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]sulfonylpyridine-2-carboxylic acid is sourced from PubChem (CID 126616847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).