2-[(2S,3R)-2-cyclopentyloxy-3-hydroxy-3-[4-methyl-3-(trifluoromethoxy)phenyl]propyl]indazole-7-carboxylic acid

C24H25F3N2O5 — CID 167036194

IUPAC2-[(2S,3R)-2-cyclopentyloxy-3-hydroxy-3-[4-methyl-3-(trifluoromethoxy)phenyl]propyl]indazole-7-carboxylic acid
SMILESCc1ccc([C@@H](O)[C@H](Cn2cc3cccc(C(=O)O)c3n2)OC2CCCC2)cc1OC(F)(F)F
InChIInChI=1S/C24H25F3N2O5/c1-14-9-10-15(11-19(14)34-24(25,26)27)22(30)20(33-17-6-2-3-7-17)13-29-12-16-5-4-8-18(23(31)32)21(16)28-29/h4-5,8-12,17,20,22,30H,2-3,6-7,13H2,1H3,(H,31,32)/t20-,22+/m0/s1
InChIKeySQFRDGUHUMMJMT-RBBKRZOGSA-N
MW478.47 g/mol
LogP5.00
Rot. Bonds8

About 2-[(2S,3R)-2-cyclopentyloxy-3-hydroxy-3-[4-methyl-3-(trifluoromethoxy)phenyl]propyl]indazole-7-carboxylic acid

2-[(2S,3R)-2-cyclopentyloxy-3-hydroxy-3-[4-methyl-3-(trifluoromethoxy)phenyl]propyl]indazole-7-carboxylic acid (PubChem CID 167036194) has the molecular formula C24H25F3N2O5 and a molecular weight of 478.47 g/mol. Its IUPAC name is 2-[(2S,3R)-2-cyclopentyloxy-3-hydroxy-3-[4-methyl-3-(trifluoromethoxy)phenyl]propyl]indazole-7-carboxylic acid.

Molecular Properties

Compound Name2-[(2S,3R)-2-cyclopentyloxy-3-hydroxy-3-[4-methyl-3-(trifluoromethoxy)phenyl]propyl]indazole-7-carboxylic acid
PubChem CID167036194
Molecular FormulaC24H25F3N2O5
Molecular Weight478.47 g/mol
Exact Mass478.17
IUPAC Name2-[(2S,3R)-2-cyclopentyloxy-3-hydroxy-3-[4-methyl-3-(trifluoromethoxy)phenyl]propyl]indazole-7-carboxylic acid
SMILESCc1ccc([C@@H](O)[C@H](Cn2cc3cccc(C(=O)O)c3n2)OC2CCCC2)cc1OC(F)(F)F
InChIInChI=1S/C24H25F3N2O5/c1-14-9-10-15(11-19(14)34-24(25,26)27)22(30)20(33-17-6-2-3-7-17)13-29-12-16-5-4-8-18(23(31)32)21(16)28-29/h4-5,8-12,17,20,22,30H,2-3,6-7,13H2,1H3,(H,31,32)/t20-,22+/m0/s1
InChIKeySQFRDGUHUMMJMT-RBBKRZOGSA-N
XLogP5.00
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.47
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-2-cyclopentyloxy-3-hydroxy-3-[4-methyl-3-(trifluoromethoxy)phenyl]propyl]indazole-7-carboxylic acid?
The IUPAC name of 2-[(2S,3R)-2-cyclopentyloxy-3-hydroxy-3-[4-methyl-3-(trifluoromethoxy)phenyl]propyl]indazole-7-carboxylic acid (CID 167036194) is 2-[(2S,3R)-2-cyclopentyloxy-3-hydroxy-3-[4-methyl-3-(trifluoromethoxy)phenyl]propyl]indazole-7-carboxylic acid.
What is the SMILES notation for 2-[(2S,3R)-2-cyclopentyloxy-3-hydroxy-3-[4-methyl-3-(trifluoromethoxy)phenyl]propyl]indazole-7-carboxylic acid?
The canonical SMILES for 2-[(2S,3R)-2-cyclopentyloxy-3-hydroxy-3-[4-methyl-3-(trifluoromethoxy)phenyl]propyl]indazole-7-carboxylic acid is Cc1ccc([C@@H](O)[C@H](Cn2cc3cccc(C(=O)O)c3n2)OC2CCCC2)cc1OC(F)(F)F.
What is the InChIKey of 2-[(2S,3R)-2-cyclopentyloxy-3-hydroxy-3-[4-methyl-3-(trifluoromethoxy)phenyl]propyl]indazole-7-carboxylic acid?
The InChIKey is SQFRDGUHUMMJMT-RBBKRZOGSA-N. The full InChI is InChI=1S/C24H25F3N2O5/c1-14-9-10-15(11-19(14)34-24(25,26)27)22(30)20(33-17-6-2-3-7-17)13-29-12-16-5-4-8-18(23(31)32)21(16)28-29/h4-5,8-12,17,20,22,30H,2-3,6-7,13H2,1H3,(H,31,32)/t20-,22+/m0/s1.
What are the key properties of 2-[(2S,3R)-2-cyclopentyloxy-3-hydroxy-3-[4-methyl-3-(trifluoromethoxy)phenyl]propyl]indazole-7-carboxylic acid?
2-[(2S,3R)-2-cyclopentyloxy-3-hydroxy-3-[4-methyl-3-(trifluoromethoxy)phenyl]propyl]indazole-7-carboxylic acid has a molecular weight of 478.47 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-2-cyclopentyloxy-3-hydroxy-3-[4-methyl-3-(trifluoromethoxy)phenyl]propyl]indazole-7-carboxylic acid is sourced from PubChem (CID 167036194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).