(3S,4S)-1-(2-indazol-2-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H14F3N3O3 — CID 120951720

IUPAC(3S,4S)-1-(2-indazol-2-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Cn2cc3ccccc3n2)C[C@H]1C(F)(F)F
InChIInChI=1S/C15H14F3N3O3/c16-15(17,18)11-7-20(6-10(11)14(23)24)13(22)8-21-5-9-3-1-2-4-12(9)19-21/h1-5,10-11H,6-8H2,(H,23,24)/t10-,11-/m1/s1
InChIKeyCNUCYJWCIZMUHJ-GHMZBOCLSA-N
MW341.29 g/mol
LogP1.76
Rot. Bonds3

About (3S,4S)-1-(2-indazol-2-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(2-indazol-2-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951720) has the molecular formula C15H14F3N3O3 and a molecular weight of 341.29 g/mol. Its IUPAC name is (3S,4S)-1-(2-indazol-2-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-indazol-2-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951720
Molecular FormulaC15H14F3N3O3
Molecular Weight341.29 g/mol
Exact Mass341.10
IUPAC Name(3S,4S)-1-(2-indazol-2-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Cn2cc3ccccc3n2)C[C@H]1C(F)(F)F
InChIInChI=1S/C15H14F3N3O3/c16-15(17,18)11-7-20(6-10(11)14(23)24)13(22)8-21-5-9-3-1-2-4-12(9)19-21/h1-5,10-11H,6-8H2,(H,23,24)/t10-,11-/m1/s1
InChIKeyCNUCYJWCIZMUHJ-GHMZBOCLSA-N
XLogP1.76
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-indazol-2-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-indazol-2-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951720) is (3S,4S)-1-(2-indazol-2-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-indazol-2-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-indazol-2-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)Cn2cc3ccccc3n2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(2-indazol-2-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CNUCYJWCIZMUHJ-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H14F3N3O3/c16-15(17,18)11-7-20(6-10(11)14(23)24)13(22)8-21-5-9-3-1-2-4-12(9)19-21/h1-5,10-11H,6-8H2,(H,23,24)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-(2-indazol-2-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-indazol-2-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 341.29 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-indazol-2-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).