2-[4-[1-(4-cyanophenyl)-6-[(E)-2-piperidin-4-ylethenyl]indazol-3-yl]piperidin-1-yl]acetic acid

C28H31N5O2 — CID 67701462

IUPAC2-[4-[1-(4-cyanophenyl)-6-[(E)-2-piperidin-4-ylethenyl]indazol-3-yl]piperidin-1-yl]acetic acid
SMILESN#Cc1ccc(-n2nc(C3CCN(CC(=O)O)CC3)c3ccc(/C=C/C4CCNCC4)cc32)cc1
InChIInChI=1S/C28H31N5O2/c29-18-22-3-6-24(7-4-22)33-26-17-21(2-1-20-9-13-30-14-10-20)5-8-25(26)28(31-33)23-11-15-32(16-12-23)19-27(34)35/h1-8,17,20,23,30H,9-16,19H2,(H,34,35)/b2-1+
InChIKeyLSILYLZAVIZCKI-OWOJBTEDSA-N
MW469.59 g/mol
LogP4.17
Rot. Bonds6

About 2-[4-[1-(4-cyanophenyl)-6-[(E)-2-piperidin-4-ylethenyl]indazol-3-yl]piperidin-1-yl]acetic acid

2-[4-[1-(4-cyanophenyl)-6-[(E)-2-piperidin-4-ylethenyl]indazol-3-yl]piperidin-1-yl]acetic acid (PubChem CID 67701462) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-[4-[1-(4-cyanophenyl)-6-[(E)-2-piperidin-4-ylethenyl]indazol-3-yl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(4-cyanophenyl)-6-[(E)-2-piperidin-4-ylethenyl]indazol-3-yl]piperidin-1-yl]acetic acid
PubChem CID67701462
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name2-[4-[1-(4-cyanophenyl)-6-[(E)-2-piperidin-4-ylethenyl]indazol-3-yl]piperidin-1-yl]acetic acid
SMILESN#Cc1ccc(-n2nc(C3CCN(CC(=O)O)CC3)c3ccc(/C=C/C4CCNCC4)cc32)cc1
InChIInChI=1S/C28H31N5O2/c29-18-22-3-6-24(7-4-22)33-26-17-21(2-1-20-9-13-30-14-10-20)5-8-25(26)28(31-33)23-11-15-32(16-12-23)19-27(34)35/h1-8,17,20,23,30H,9-16,19H2,(H,34,35)/b2-1+
InChIKeyLSILYLZAVIZCKI-OWOJBTEDSA-N
XLogP4.17
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[1-(4-cyanophenyl)-6-[(E)-2-piperidin-4-ylethenyl]indazol-3-yl]piperidin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-cyanophenyl)-6-[(E)-2-piperidin-4-ylethenyl]indazol-3-yl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[1-(4-cyanophenyl)-6-[(E)-2-piperidin-4-ylethenyl]indazol-3-yl]piperidin-1-yl]acetic acid (CID 67701462) is 2-[4-[1-(4-cyanophenyl)-6-[(E)-2-piperidin-4-ylethenyl]indazol-3-yl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-(4-cyanophenyl)-6-[(E)-2-piperidin-4-ylethenyl]indazol-3-yl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[1-(4-cyanophenyl)-6-[(E)-2-piperidin-4-ylethenyl]indazol-3-yl]piperidin-1-yl]acetic acid is N#Cc1ccc(-n2nc(C3CCN(CC(=O)O)CC3)c3ccc(/C=C/C4CCNCC4)cc32)cc1.
What is the InChIKey of 2-[4-[1-(4-cyanophenyl)-6-[(E)-2-piperidin-4-ylethenyl]indazol-3-yl]piperidin-1-yl]acetic acid?
The InChIKey is LSILYLZAVIZCKI-OWOJBTEDSA-N. The full InChI is InChI=1S/C28H31N5O2/c29-18-22-3-6-24(7-4-22)33-26-17-21(2-1-20-9-13-30-14-10-20)5-8-25(26)28(31-33)23-11-15-32(16-12-23)19-27(34)35/h1-8,17,20,23,30H,9-16,19H2,(H,34,35)/b2-1+.
What are the key properties of 2-[4-[1-(4-cyanophenyl)-6-[(E)-2-piperidin-4-ylethenyl]indazol-3-yl]piperidin-1-yl]acetic acid?
2-[4-[1-(4-cyanophenyl)-6-[(E)-2-piperidin-4-ylethenyl]indazol-3-yl]piperidin-1-yl]acetic acid has a molecular weight of 469.59 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-cyanophenyl)-6-[(E)-2-piperidin-4-ylethenyl]indazol-3-yl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 67701462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).