(2S,4R)-4-fluoro-2-[[3-methyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylic acid

C14H15F4N3O4 — CID 126623507

IUPAC(2S,4R)-4-fluoro-2-[[3-methyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESCc1ccc(OCC(F)(F)F)nc1NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C14H15F4N3O4/c1-7-2-3-10(25-6-14(16,17)18)19-11(7)20-12(22)9-4-8(15)5-21(9)13(23)24/h2-3,8-9H,4-6H2,1H3,(H,23,24)(H,19,20,22)/t8-,9+/m1/s1
InChIKeyIEVHRNQYAGZCAK-BDAKNGLRSA-N
MW365.28 g/mol
LogP2.36
Rot. Bonds4

About (2S,4R)-4-fluoro-2-[[3-methyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylic acid

(2S,4R)-4-fluoro-2-[[3-methyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 126623507) has the molecular formula C14H15F4N3O4 and a molecular weight of 365.28 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-2-[[3-methyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-2-[[3-methyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID126623507
Molecular FormulaC14H15F4N3O4
Molecular Weight365.28 g/mol
Exact Mass365.10
IUPAC Name(2S,4R)-4-fluoro-2-[[3-methyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESCc1ccc(OCC(F)(F)F)nc1NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C14H15F4N3O4/c1-7-2-3-10(25-6-14(16,17)18)19-11(7)20-12(22)9-4-8(15)5-21(9)13(23)24/h2-3,8-9H,4-6H2,1H3,(H,23,24)(H,19,20,22)/t8-,9+/m1/s1
InChIKeyIEVHRNQYAGZCAK-BDAKNGLRSA-N
XLogP2.36
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.28
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-2-[[3-methyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-4-fluoro-2-[[3-methyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylic acid (CID 126623507) is (2S,4R)-4-fluoro-2-[[3-methyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-fluoro-2-[[3-methyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-4-fluoro-2-[[3-methyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylic acid is Cc1ccc(OCC(F)(F)F)nc1NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)O.
What is the InChIKey of (2S,4R)-4-fluoro-2-[[3-methyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is IEVHRNQYAGZCAK-BDAKNGLRSA-N. The full InChI is InChI=1S/C14H15F4N3O4/c1-7-2-3-10(25-6-14(16,17)18)19-11(7)20-12(22)9-4-8(15)5-21(9)13(23)24/h2-3,8-9H,4-6H2,1H3,(H,23,24)(H,19,20,22)/t8-,9+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-2-[[3-methyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylic acid?
(2S,4R)-4-fluoro-2-[[3-methyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 365.28 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-2-[[3-methyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 126623507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).