(2S,4R)-4-fluoro-2-[[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]pyrrolidine-1-carboxylic acid

C12H14F4N4O3 — CID 126643172

IUPAC(2S,4R)-4-fluoro-2-[[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESCc1cn(CC(F)(F)F)nc1NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C12H14F4N4O3/c1-6-3-19(5-12(14,15)16)18-9(6)17-10(21)8-2-7(13)4-20(8)11(22)23/h3,7-8H,2,4-5H2,1H3,(H,22,23)(H,17,18,21)/t7-,8+/m1/s1
InChIKeyPCLMDUPIQLXHES-SFYZADRCSA-N
MW338.26 g/mol
LogP1.78
Rot. Bonds3

About (2S,4R)-4-fluoro-2-[[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]pyrrolidine-1-carboxylic acid

(2S,4R)-4-fluoro-2-[[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 126643172) has the molecular formula C12H14F4N4O3 and a molecular weight of 338.26 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-2-[[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-2-[[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID126643172
Molecular FormulaC12H14F4N4O3
Molecular Weight338.26 g/mol
Exact Mass338.10
IUPAC Name(2S,4R)-4-fluoro-2-[[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESCc1cn(CC(F)(F)F)nc1NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C12H14F4N4O3/c1-6-3-19(5-12(14,15)16)18-9(6)17-10(21)8-2-7(13)4-20(8)11(22)23/h3,7-8H,2,4-5H2,1H3,(H,22,23)(H,17,18,21)/t7-,8+/m1/s1
InChIKeyPCLMDUPIQLXHES-SFYZADRCSA-N
XLogP1.78
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 51.78
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-[[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-4-fluoro-2-[[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]pyrrolidine-1-carboxylic acid (CID 126643172) is (2S,4R)-4-fluoro-2-[[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-fluoro-2-[[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-4-fluoro-2-[[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]pyrrolidine-1-carboxylic acid is Cc1cn(CC(F)(F)F)nc1NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)O.
What is the InChIKey of (2S,4R)-4-fluoro-2-[[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is PCLMDUPIQLXHES-SFYZADRCSA-N. The full InChI is InChI=1S/C12H14F4N4O3/c1-6-3-19(5-12(14,15)16)18-9(6)17-10(21)8-2-7(13)4-20(8)11(22)23/h3,7-8H,2,4-5H2,1H3,(H,22,23)(H,17,18,21)/t7-,8+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-2-[[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
(2S,4R)-4-fluoro-2-[[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 338.26 g/mol, XLogP of 1.78, 3 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-[[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 126643172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).