3-[4-[(1S)-1-(1H-indazol-5-yl)-2-pyridin-2-ylethoxy]phenyl]hex-4-ynoic acid

C26H23N3O3 — CID 90133063

IUPAC3-[4-[(1S)-1-(1H-indazol-5-yl)-2-pyridin-2-ylethoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(O[C@@H](Cc2ccccn2)c2ccc3[nH]ncc3c2)cc1
InChIInChI=1S/C26H23N3O3/c1-2-5-19(15-26(30)31)18-7-10-23(11-8-18)32-25(16-22-6-3-4-13-27-22)20-9-12-24-21(14-20)17-28-29-24/h3-4,6-14,17,19,25H,15-16H2,1H3,(H,28,29)(H,30,31)/t19?,25-/m0/s1
InChIKeyGVIITMMXLYHLPB-BIAFCPFJSA-N
MW425.49 g/mol
LogP4.90
Rot. Bonds8

About 3-[4-[(1S)-1-(1H-indazol-5-yl)-2-pyridin-2-ylethoxy]phenyl]hex-4-ynoic acid

3-[4-[(1S)-1-(1H-indazol-5-yl)-2-pyridin-2-ylethoxy]phenyl]hex-4-ynoic acid (PubChem CID 90133063) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-[4-[(1S)-1-(1H-indazol-5-yl)-2-pyridin-2-ylethoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[(1S)-1-(1H-indazol-5-yl)-2-pyridin-2-ylethoxy]phenyl]hex-4-ynoic acid
PubChem CID90133063
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name3-[4-[(1S)-1-(1H-indazol-5-yl)-2-pyridin-2-ylethoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(O[C@@H](Cc2ccccn2)c2ccc3[nH]ncc3c2)cc1
InChIInChI=1S/C26H23N3O3/c1-2-5-19(15-26(30)31)18-7-10-23(11-8-18)32-25(16-22-6-3-4-13-27-22)20-9-12-24-21(14-20)17-28-29-24/h3-4,6-14,17,19,25H,15-16H2,1H3,(H,28,29)(H,30,31)/t19?,25-/m0/s1
InChIKeyGVIITMMXLYHLPB-BIAFCPFJSA-N
XLogP4.90
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[4-[(1S)-1-(1H-indazol-5-yl)-2-pyridin-2-ylethoxy]phenyl]hex-4-ynoic acid
CID 142768717
3-[4-[(1S)-1-(1H-indazol-5-yl)-3-phenylpropoxy]phenyl]hex-4-ynoic acid
CID 90132936
(3S)-3-[4-[(1S)-1-(1H-indazol-6-yl)-2-pyrimidin-4-ylethoxy]phenyl]hex-4-ynoic acid
CID 142768712
3-[4-[1-(1H-indazol-5-yl)-4-methylsulfonylbutoxy]phenyl]hex-4-ynoic acid
CID 90133018
3-[4-[1-(1H-indazol-5-yl)-2-methylpropoxy]phenyl]hex-4-ynoic acid
CID 90133288
3-[4-[(1S)-1-(1H-indazol-4-yl)-2-phenylethoxy]phenyl]hex-4-ynoic acid
CID 90133284
3-[4-[2-cyclopentyl-1-(7-methyl-1H-indazol-5-yl)ethoxy]phenyl]hex-4-ynoic acid
CID 90133076
3-[4-[2-phenyl-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethoxy]phenyl]hex-4-ynoic acid
CID 90133120
3-[4-[3-methyl-1-(3-methyl-2H-indazol-6-yl)butoxy]phenyl]hex-4-ynoic acid
CID 90132916
(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
CID 59132754
(3S)-3-(4-pentan-3-yloxyphenyl)hex-4-ynoic acid
CID 138740408
3-[4-[1-(3-chlorophenoxy)ethoxy]phenyl]hex-4-ynoic acid
CID 140573504

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1S)-1-(1H-indazol-5-yl)-2-pyridin-2-ylethoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[(1S)-1-(1H-indazol-5-yl)-2-pyridin-2-ylethoxy]phenyl]hex-4-ynoic acid (CID 90133063) is 3-[4-[(1S)-1-(1H-indazol-5-yl)-2-pyridin-2-ylethoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[(1S)-1-(1H-indazol-5-yl)-2-pyridin-2-ylethoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[(1S)-1-(1H-indazol-5-yl)-2-pyridin-2-ylethoxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(O[C@@H](Cc2ccccn2)c2ccc3[nH]ncc3c2)cc1.
What is the InChIKey of 3-[4-[(1S)-1-(1H-indazol-5-yl)-2-pyridin-2-ylethoxy]phenyl]hex-4-ynoic acid?
The InChIKey is GVIITMMXLYHLPB-BIAFCPFJSA-N. The full InChI is InChI=1S/C26H23N3O3/c1-2-5-19(15-26(30)31)18-7-10-23(11-8-18)32-25(16-22-6-3-4-13-27-22)20-9-12-24-21(14-20)17-28-29-24/h3-4,6-14,17,19,25H,15-16H2,1H3,(H,28,29)(H,30,31)/t19?,25-/m0/s1.
What are the key properties of 3-[4-[(1S)-1-(1H-indazol-5-yl)-2-pyridin-2-ylethoxy]phenyl]hex-4-ynoic acid?
3-[4-[(1S)-1-(1H-indazol-5-yl)-2-pyridin-2-ylethoxy]phenyl]hex-4-ynoic acid has a molecular weight of 425.49 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1S)-1-(1H-indazol-5-yl)-2-pyridin-2-ylethoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 90133063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).