(3S)-3-[4-[(1S)-1-(1H-indazol-6-yl)-2-pyrimidin-4-ylethoxy]phenyl]hex-4-ynoic acid

C25H22N4O3 — CID 142768712

IUPAC(3S)-3-[4-[(1S)-1-(1H-indazol-6-yl)-2-pyrimidin-4-ylethoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(O[C@@H](Cc2ccncn2)c2ccc3cn[nH]c3c2)cc1
InChIInChI=1S/C25H22N4O3/c1-2-3-18(13-25(30)31)17-6-8-22(9-7-17)32-24(14-21-10-11-26-16-27-21)19-4-5-20-15-28-29-23(20)12-19/h4-12,15-16,18,24H,13-14H2,1H3,(H,28,29)(H,30,31)/t18-,24-/m0/s1
InChIKeyDSHZEEJYIIAZAH-UUOWRZLLSA-N
MW426.48 g/mol
LogP4.30
Rot. Bonds8

About (3S)-3-[4-[(1S)-1-(1H-indazol-6-yl)-2-pyrimidin-4-ylethoxy]phenyl]hex-4-ynoic acid

(3S)-3-[4-[(1S)-1-(1H-indazol-6-yl)-2-pyrimidin-4-ylethoxy]phenyl]hex-4-ynoic acid (PubChem CID 142768712) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is (3S)-3-[4-[(1S)-1-(1H-indazol-6-yl)-2-pyrimidin-4-ylethoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[(1S)-1-(1H-indazol-6-yl)-2-pyrimidin-4-ylethoxy]phenyl]hex-4-ynoic acid
PubChem CID142768712
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Name(3S)-3-[4-[(1S)-1-(1H-indazol-6-yl)-2-pyrimidin-4-ylethoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(O[C@@H](Cc2ccncn2)c2ccc3cn[nH]c3c2)cc1
InChIInChI=1S/C25H22N4O3/c1-2-3-18(13-25(30)31)17-6-8-22(9-7-17)32-24(14-21-10-11-26-16-27-21)19-4-5-20-15-28-29-23(20)12-19/h4-12,15-16,18,24H,13-14H2,1H3,(H,28,29)(H,30,31)/t18-,24-/m0/s1
InChIKeyDSHZEEJYIIAZAH-UUOWRZLLSA-N
XLogP4.30
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-3-[4-[(1S)-1-(1H-indazol-6-yl)-2-pyrimidin-4-ylethoxy]phenyl]hex-4-ynoic acid with MolForge

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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)-2-pyridin-2-ylethoxy]phenyl]hex-4-ynoic acid
CID 90133063
3-[4-[(1S)-1-(1H-indazol-5-yl)-3-phenylpropoxy]phenyl]hex-4-ynoic acid
CID 90132936
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-[3-methyl-1-(3-methyl-2H-indazol-6-yl)butoxy]phenyl]hex-4-ynoic acid
CID 90132916
(3S)-3-(4-pentan-3-yloxyphenyl)hex-4-ynoic acid
CID 138740408
3-[4-[2-phenyl-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethoxy]phenyl]hex-4-ynoic acid
CID 90133120
3-[4-[1-(7-methyl-1H-indol-6-yl)-2-(6-methyl-3-pyridinyl)ethoxy]phenyl]hex-4-ynoic acid
CID 90133116
2-[4-[1-(1H-indazol-6-yl)-2-phenylethoxy]phenyl]cyclopropane-1-carboxylic acid
CID 90133087

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(1S)-1-(1H-indazol-6-yl)-2-pyrimidin-4-ylethoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[(1S)-1-(1H-indazol-6-yl)-2-pyrimidin-4-ylethoxy]phenyl]hex-4-ynoic acid (CID 142768712) is (3S)-3-[4-[(1S)-1-(1H-indazol-6-yl)-2-pyrimidin-4-ylethoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[(1S)-1-(1H-indazol-6-yl)-2-pyrimidin-4-ylethoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[(1S)-1-(1H-indazol-6-yl)-2-pyrimidin-4-ylethoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(O[C@@H](Cc2ccncn2)c2ccc3cn[nH]c3c2)cc1.
What is the InChIKey of (3S)-3-[4-[(1S)-1-(1H-indazol-6-yl)-2-pyrimidin-4-ylethoxy]phenyl]hex-4-ynoic acid?
The InChIKey is DSHZEEJYIIAZAH-UUOWRZLLSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-2-3-18(13-25(30)31)17-6-8-22(9-7-17)32-24(14-21-10-11-26-16-27-21)19-4-5-20-15-28-29-23(20)12-19/h4-12,15-16,18,24H,13-14H2,1H3,(H,28,29)(H,30,31)/t18-,24-/m0/s1.
What are the key properties of (3S)-3-[4-[(1S)-1-(1H-indazol-6-yl)-2-pyrimidin-4-ylethoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[(1S)-1-(1H-indazol-6-yl)-2-pyrimidin-4-ylethoxy]phenyl]hex-4-ynoic acid has a molecular weight of 426.48 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(1S)-1-(1H-indazol-6-yl)-2-pyrimidin-4-ylethoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 142768712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).