1-[(3R)-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylic acid

C21H18ClF4N3O2 — CID 129166245

IUPAC1-[(3R)-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylic acid
SMILESCc1nn([C@@H]2CCN(Cc3ccc(Cl)cc3C(F)(F)F)C2)c2cc(F)c(C(=O)O)cc12
InChIInChI=1S/C21H18ClF4N3O2/c1-11-15-7-16(20(30)31)18(23)8-19(15)29(27-11)14-4-5-28(10-14)9-12-2-3-13(22)6-17(12)21(24,25)26/h2-3,6-8,14H,4-5,9-10H2,1H3,(H,30,31)/t14-/m1/s1
InChIKeyUVTDFCYPXMLWBI-CQSZACIVSA-N
MW455.84 g/mol
LogP5.30
Rot. Bonds4

About 1-[(3R)-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylic acid

1-[(3R)-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylic acid (PubChem CID 129166245) has the molecular formula C21H18ClF4N3O2 and a molecular weight of 455.84 g/mol. Its IUPAC name is 1-[(3R)-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(3R)-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylic acid
PubChem CID129166245
Molecular FormulaC21H18ClF4N3O2
Molecular Weight455.84 g/mol
Exact Mass455.10
IUPAC Name1-[(3R)-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylic acid
SMILESCc1nn([C@@H]2CCN(Cc3ccc(Cl)cc3C(F)(F)F)C2)c2cc(F)c(C(=O)O)cc12
InChIInChI=1S/C21H18ClF4N3O2/c1-11-15-7-16(20(30)31)18(23)8-19(15)29(27-11)14-4-5-28(10-14)9-12-2-3-13(22)6-17(12)21(24,25)26/h2-3,6-8,14H,4-5,9-10H2,1H3,(H,30,31)/t14-/m1/s1
InChIKeyUVTDFCYPXMLWBI-CQSZACIVSA-N
XLogP5.30
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.84
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylic acid?
The IUPAC name of 1-[(3R)-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylic acid (CID 129166245) is 1-[(3R)-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylic acid.
What is the SMILES notation for 1-[(3R)-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylic acid?
The canonical SMILES for 1-[(3R)-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylic acid is Cc1nn([C@@H]2CCN(Cc3ccc(Cl)cc3C(F)(F)F)C2)c2cc(F)c(C(=O)O)cc12.
What is the InChIKey of 1-[(3R)-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylic acid?
The InChIKey is UVTDFCYPXMLWBI-CQSZACIVSA-N. The full InChI is InChI=1S/C21H18ClF4N3O2/c1-11-15-7-16(20(30)31)18(23)8-19(15)29(27-11)14-4-5-28(10-14)9-12-2-3-13(22)6-17(12)21(24,25)26/h2-3,6-8,14H,4-5,9-10H2,1H3,(H,30,31)/t14-/m1/s1.
What are the key properties of 1-[(3R)-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylic acid?
1-[(3R)-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylic acid has a molecular weight of 455.84 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylic acid is sourced from PubChem (CID 129166245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).