(1S)-1-(3-fluoro-2-methylphenyl)-3-(1-methylindazol-5-yl)cyclopentane-1-carboxylic acid

C21H21FN2O2 — CID 118882068

IUPAC(1S)-1-(3-fluoro-2-methylphenyl)-3-(1-methylindazol-5-yl)cyclopentane-1-carboxylic acid
SMILESCc1c(F)cccc1[C@]1(C(=O)O)CCC(c2ccc3c(cnn3C)c2)C1
InChIInChI=1S/C21H21FN2O2/c1-13-17(4-3-5-18(13)22)21(20(25)26)9-8-15(11-21)14-6-7-19-16(10-14)12-23-24(19)2/h3-7,10,12,15H,8-9,11H2,1-2H3,(H,25,26)/t15?,21-/m0/s1
InChIKeyFQFVTRFRPIYNKG-FXMQYSIJSA-N
MW352.41 g/mol
LogP4.31
Rot. Bonds3

About (1S)-1-(3-fluoro-2-methylphenyl)-3-(1-methylindazol-5-yl)cyclopentane-1-carboxylic acid

(1S)-1-(3-fluoro-2-methylphenyl)-3-(1-methylindazol-5-yl)cyclopentane-1-carboxylic acid (PubChem CID 118882068) has the molecular formula C21H21FN2O2 and a molecular weight of 352.41 g/mol. Its IUPAC name is (1S)-1-(3-fluoro-2-methylphenyl)-3-(1-methylindazol-5-yl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-(3-fluoro-2-methylphenyl)-3-(1-methylindazol-5-yl)cyclopentane-1-carboxylic acid
PubChem CID118882068
Molecular FormulaC21H21FN2O2
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC Name(1S)-1-(3-fluoro-2-methylphenyl)-3-(1-methylindazol-5-yl)cyclopentane-1-carboxylic acid
SMILESCc1c(F)cccc1[C@]1(C(=O)O)CCC(c2ccc3c(cnn3C)c2)C1
InChIInChI=1S/C21H21FN2O2/c1-13-17(4-3-5-18(13)22)21(20(25)26)9-8-15(11-21)14-6-7-19-16(10-14)12-23-24(19)2/h3-7,10,12,15H,8-9,11H2,1-2H3,(H,25,26)/t15?,21-/m0/s1
InChIKeyFQFVTRFRPIYNKG-FXMQYSIJSA-N
XLogP4.31
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-fluoro-2-methylphenyl)-3-(1-methylindazol-5-yl)cyclopentane-1-carboxylic acid?
The IUPAC name of (1S)-1-(3-fluoro-2-methylphenyl)-3-(1-methylindazol-5-yl)cyclopentane-1-carboxylic acid (CID 118882068) is (1S)-1-(3-fluoro-2-methylphenyl)-3-(1-methylindazol-5-yl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S)-1-(3-fluoro-2-methylphenyl)-3-(1-methylindazol-5-yl)cyclopentane-1-carboxylic acid?
The canonical SMILES for (1S)-1-(3-fluoro-2-methylphenyl)-3-(1-methylindazol-5-yl)cyclopentane-1-carboxylic acid is Cc1c(F)cccc1[C@]1(C(=O)O)CCC(c2ccc3c(cnn3C)c2)C1.
What is the InChIKey of (1S)-1-(3-fluoro-2-methylphenyl)-3-(1-methylindazol-5-yl)cyclopentane-1-carboxylic acid?
The InChIKey is FQFVTRFRPIYNKG-FXMQYSIJSA-N. The full InChI is InChI=1S/C21H21FN2O2/c1-13-17(4-3-5-18(13)22)21(20(25)26)9-8-15(11-21)14-6-7-19-16(10-14)12-23-24(19)2/h3-7,10,12,15H,8-9,11H2,1-2H3,(H,25,26)/t15?,21-/m0/s1.
What are the key properties of (1S)-1-(3-fluoro-2-methylphenyl)-3-(1-methylindazol-5-yl)cyclopentane-1-carboxylic acid?
(1S)-1-(3-fluoro-2-methylphenyl)-3-(1-methylindazol-5-yl)cyclopentane-1-carboxylic acid has a molecular weight of 352.41 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-fluoro-2-methylphenyl)-3-(1-methylindazol-5-yl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 118882068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).