3-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-(2-pyridin-2-ylcyclopropyl)indazol-1-yl]propanoic acid

C26H24N4O3S — CID 156809759

IUPAC3-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-(2-pyridin-2-ylcyclopropyl)indazol-1-yl]propanoic acid
SMILESCNC(=O)c1ccccc1Sc1ccc2c(C3CC3c3ccccn3)nn(CCC(=O)O)c2c1
InChIInChI=1S/C26H24N4O3S/c1-27-26(33)18-6-2-3-8-23(18)34-16-9-10-17-22(14-16)30(13-11-24(31)32)29-25(17)20-15-19(20)21-7-4-5-12-28-21/h2-10,12,14,19-20H,11,13,15H2,1H3,(H,27,33)(H,31,32)
InChIKeyZOVIWOCZELQOCK-UHFFFAOYSA-N
MW472.57 g/mol
LogP4.69
Rot. Bonds8

About 3-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-(2-pyridin-2-ylcyclopropyl)indazol-1-yl]propanoic acid

3-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-(2-pyridin-2-ylcyclopropyl)indazol-1-yl]propanoic acid (PubChem CID 156809759) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is 3-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-(2-pyridin-2-ylcyclopropyl)indazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-(2-pyridin-2-ylcyclopropyl)indazol-1-yl]propanoic acid
PubChem CID156809759
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC Name3-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-(2-pyridin-2-ylcyclopropyl)indazol-1-yl]propanoic acid
SMILESCNC(=O)c1ccccc1Sc1ccc2c(C3CC3c3ccccn3)nn(CCC(=O)O)c2c1
InChIInChI=1S/C26H24N4O3S/c1-27-26(33)18-6-2-3-8-23(18)34-16-9-10-17-22(14-16)30(13-11-24(31)32)29-25(17)20-15-19(20)21-7-4-5-12-28-21/h2-10,12,14,19-20H,11,13,15H2,1H3,(H,27,33)(H,31,32)
InChIKeyZOVIWOCZELQOCK-UHFFFAOYSA-N
XLogP4.69
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-(2-pyridin-2-ylcyclopropyl)indazol-1-yl]propanoic acid?
The IUPAC name of 3-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-(2-pyridin-2-ylcyclopropyl)indazol-1-yl]propanoic acid (CID 156809759) is 3-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-(2-pyridin-2-ylcyclopropyl)indazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-(2-pyridin-2-ylcyclopropyl)indazol-1-yl]propanoic acid?
The canonical SMILES for 3-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-(2-pyridin-2-ylcyclopropyl)indazol-1-yl]propanoic acid is CNC(=O)c1ccccc1Sc1ccc2c(C3CC3c3ccccn3)nn(CCC(=O)O)c2c1.
What is the InChIKey of 3-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-(2-pyridin-2-ylcyclopropyl)indazol-1-yl]propanoic acid?
The InChIKey is ZOVIWOCZELQOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-27-26(33)18-6-2-3-8-23(18)34-16-9-10-17-22(14-16)30(13-11-24(31)32)29-25(17)20-15-19(20)21-7-4-5-12-28-21/h2-10,12,14,19-20H,11,13,15H2,1H3,(H,27,33)(H,31,32).
What are the key properties of 3-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-(2-pyridin-2-ylcyclopropyl)indazol-1-yl]propanoic acid?
3-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-(2-pyridin-2-ylcyclopropyl)indazol-1-yl]propanoic acid has a molecular weight of 472.57 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-(2-pyridin-2-ylcyclopropyl)indazol-1-yl]propanoic acid is sourced from PubChem (CID 156809759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).