(3S,4S)-1-(2-oxo-6-pyridin-2-yl-1H-pyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C17H14F3N3O4 — CID 120950536

IUPAC(3S,4S)-1-(2-oxo-6-pyridin-2-yl-1H-pyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2ccc(-c3ccccn3)[nH]c2=O)C[C@H]1C(F)(F)F
InChIInChI=1S/C17H14F3N3O4/c18-17(19,20)11-8-23(7-10(11)16(26)27)15(25)9-4-5-13(22-14(9)24)12-3-1-2-6-21-12/h1-6,10-11H,7-8H2,(H,22,24)(H,26,27)/t10-,11-/m1/s1
InChIKeyOGUHISQYGQFBGF-GHMZBOCLSA-N
MW381.31 g/mol
LogP1.77
Rot. Bonds3

About (3S,4S)-1-(2-oxo-6-pyridin-2-yl-1H-pyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(2-oxo-6-pyridin-2-yl-1H-pyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950536) has the molecular formula C17H14F3N3O4 and a molecular weight of 381.31 g/mol. Its IUPAC name is (3S,4S)-1-(2-oxo-6-pyridin-2-yl-1H-pyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-oxo-6-pyridin-2-yl-1H-pyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950536
Molecular FormulaC17H14F3N3O4
Molecular Weight381.31 g/mol
Exact Mass381.09
IUPAC Name(3S,4S)-1-(2-oxo-6-pyridin-2-yl-1H-pyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2ccc(-c3ccccn3)[nH]c2=O)C[C@H]1C(F)(F)F
InChIInChI=1S/C17H14F3N3O4/c18-17(19,20)11-8-23(7-10(11)16(26)27)15(25)9-4-5-13(22-14(9)24)12-3-1-2-6-21-12/h1-6,10-11H,7-8H2,(H,22,24)(H,26,27)/t10-,11-/m1/s1
InChIKeyOGUHISQYGQFBGF-GHMZBOCLSA-N
XLogP1.77
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-oxo-6-pyridin-2-yl-1H-pyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-oxo-6-pyridin-2-yl-1H-pyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950536) is (3S,4S)-1-(2-oxo-6-pyridin-2-yl-1H-pyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-oxo-6-pyridin-2-yl-1H-pyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-oxo-6-pyridin-2-yl-1H-pyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)c2ccc(-c3ccccn3)[nH]c2=O)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(2-oxo-6-pyridin-2-yl-1H-pyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is OGUHISQYGQFBGF-GHMZBOCLSA-N. The full InChI is InChI=1S/C17H14F3N3O4/c18-17(19,20)11-8-23(7-10(11)16(26)27)15(25)9-4-5-13(22-14(9)24)12-3-1-2-6-21-12/h1-6,10-11H,7-8H2,(H,22,24)(H,26,27)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-(2-oxo-6-pyridin-2-yl-1H-pyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-oxo-6-pyridin-2-yl-1H-pyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 381.31 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-oxo-6-pyridin-2-yl-1H-pyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).