(3S,4S)-1-[(5-fluoro-2-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H13F4N3O3 — CID 122006892

IUPAC(3S,4S)-1-[(5-fluoro-2-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)NCc2ccc(F)cn2)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H13F4N3O3/c14-7-1-2-8(18-3-7)4-19-12(23)20-5-9(11(21)22)10(6-20)13(15,16)17/h1-3,9-10H,4-6H2,(H,19,23)(H,21,22)/t9-,10-/m1/s1
InChIKeyHZSKDXCQTQIODC-NXEZZACHSA-N
MW335.26 g/mol
LogP1.63
Rot. Bonds3

About (3S,4S)-1-[(5-fluoro-2-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(5-fluoro-2-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122006892) has the molecular formula C13H13F4N3O3 and a molecular weight of 335.26 g/mol. Its IUPAC name is (3S,4S)-1-[(5-fluoro-2-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(5-fluoro-2-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122006892
Molecular FormulaC13H13F4N3O3
Molecular Weight335.26 g/mol
Exact Mass335.09
IUPAC Name(3S,4S)-1-[(5-fluoro-2-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)NCc2ccc(F)cn2)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H13F4N3O3/c14-7-1-2-8(18-3-7)4-19-12(23)20-5-9(11(21)22)10(6-20)13(15,16)17/h1-3,9-10H,4-6H2,(H,19,23)(H,21,22)/t9-,10-/m1/s1
InChIKeyHZSKDXCQTQIODC-NXEZZACHSA-N
XLogP1.63
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.26
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(5-fluoro-2-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(5-fluoro-2-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122006892) is (3S,4S)-1-[(5-fluoro-2-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(5-fluoro-2-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(5-fluoro-2-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)NCc2ccc(F)cn2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[(5-fluoro-2-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is HZSKDXCQTQIODC-NXEZZACHSA-N. The full InChI is InChI=1S/C13H13F4N3O3/c14-7-1-2-8(18-3-7)4-19-12(23)20-5-9(11(21)22)10(6-20)13(15,16)17/h1-3,9-10H,4-6H2,(H,19,23)(H,21,22)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-[(5-fluoro-2-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(5-fluoro-2-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 335.26 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(5-fluoro-2-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122006892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).