(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)indazol-6-yl]oxypyrrolidine-1-carboxylic acid

C14H12F5N3O3 — CID 175388750

IUPAC(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)indazol-6-yl]oxypyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@H](Oc2ccc3cnn(CC(F)(F)F)c3c2)C(F)(F)C1
InChIInChI=1S/C14H12F5N3O3/c15-13(16)6-21(12(23)24)5-11(13)25-9-2-1-8-4-20-22(10(8)3-9)7-14(17,18)19/h1-4,11H,5-7H2,(H,23,24)/t11-/m0/s1
InChIKeyGPSKLVKGBZYKAP-NSHDSACASA-N
MW365.26 g/mol
LogP2.97
Rot. Bonds3

About (4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)indazol-6-yl]oxypyrrolidine-1-carboxylic acid

(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)indazol-6-yl]oxypyrrolidine-1-carboxylic acid (PubChem CID 175388750) has the molecular formula C14H12F5N3O3 and a molecular weight of 365.26 g/mol. Its IUPAC name is (4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)indazol-6-yl]oxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)indazol-6-yl]oxypyrrolidine-1-carboxylic acid
PubChem CID175388750
Molecular FormulaC14H12F5N3O3
Molecular Weight365.26 g/mol
Exact Mass365.08
IUPAC Name(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)indazol-6-yl]oxypyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@H](Oc2ccc3cnn(CC(F)(F)F)c3c2)C(F)(F)C1
InChIInChI=1S/C14H12F5N3O3/c15-13(16)6-21(12(23)24)5-11(13)25-9-2-1-8-4-20-22(10(8)3-9)7-14(17,18)19/h1-4,11H,5-7H2,(H,23,24)/t11-/m0/s1
InChIKeyGPSKLVKGBZYKAP-NSHDSACASA-N
XLogP2.97
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.26
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)indazol-6-yl]oxypyrrolidine-1-carboxylic acid?
The IUPAC name of (4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)indazol-6-yl]oxypyrrolidine-1-carboxylic acid (CID 175388750) is (4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)indazol-6-yl]oxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)indazol-6-yl]oxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)indazol-6-yl]oxypyrrolidine-1-carboxylic acid is O=C(O)N1C[C@H](Oc2ccc3cnn(CC(F)(F)F)c3c2)C(F)(F)C1.
What is the InChIKey of (4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)indazol-6-yl]oxypyrrolidine-1-carboxylic acid?
The InChIKey is GPSKLVKGBZYKAP-NSHDSACASA-N. The full InChI is InChI=1S/C14H12F5N3O3/c15-13(16)6-21(12(23)24)5-11(13)25-9-2-1-8-4-20-22(10(8)3-9)7-14(17,18)19/h1-4,11H,5-7H2,(H,23,24)/t11-/m0/s1.
What are the key properties of (4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)indazol-6-yl]oxypyrrolidine-1-carboxylic acid?
(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)indazol-6-yl]oxypyrrolidine-1-carboxylic acid has a molecular weight of 365.26 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)indazol-6-yl]oxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175388750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).