(3S,4S)-1-(4-cyano-5,6-dimethylpyridazin-3-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H13F3N4O2 — CID 122063953

IUPAC(3S,4S)-1-(4-cyano-5,6-dimethylpyridazin-3-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1nnc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c(C#N)c1C
InChIInChI=1S/C13H13F3N4O2/c1-6-7(2)18-19-11(8(6)3-17)20-4-9(12(21)22)10(5-20)13(14,15)16/h9-10H,4-5H2,1-2H3,(H,21,22)/t9-,10-/m1/s1
InChIKeyBRFRBQIJXHDCJZ-NXEZZACHSA-N
MW314.27 g/mol
LogP1.66
Rot. Bonds2

About (3S,4S)-1-(4-cyano-5,6-dimethylpyridazin-3-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(4-cyano-5,6-dimethylpyridazin-3-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122063953) has the molecular formula C13H13F3N4O2 and a molecular weight of 314.27 g/mol. Its IUPAC name is (3S,4S)-1-(4-cyano-5,6-dimethylpyridazin-3-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(4-cyano-5,6-dimethylpyridazin-3-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122063953
Molecular FormulaC13H13F3N4O2
Molecular Weight314.27 g/mol
Exact Mass314.10
IUPAC Name(3S,4S)-1-(4-cyano-5,6-dimethylpyridazin-3-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1nnc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c(C#N)c1C
InChIInChI=1S/C13H13F3N4O2/c1-6-7(2)18-19-11(8(6)3-17)20-4-9(12(21)22)10(5-20)13(14,15)16/h9-10H,4-5H2,1-2H3,(H,21,22)/t9-,10-/m1/s1
InChIKeyBRFRBQIJXHDCJZ-NXEZZACHSA-N
XLogP1.66
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-cyano-5,6-dimethylpyridazin-3-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(4-cyano-5,6-dimethylpyridazin-3-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122063953) is (3S,4S)-1-(4-cyano-5,6-dimethylpyridazin-3-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(4-cyano-5,6-dimethylpyridazin-3-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(4-cyano-5,6-dimethylpyridazin-3-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1nnc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c(C#N)c1C.
What is the InChIKey of (3S,4S)-1-(4-cyano-5,6-dimethylpyridazin-3-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BRFRBQIJXHDCJZ-NXEZZACHSA-N. The full InChI is InChI=1S/C13H13F3N4O2/c1-6-7(2)18-19-11(8(6)3-17)20-4-9(12(21)22)10(5-20)13(14,15)16/h9-10H,4-5H2,1-2H3,(H,21,22)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-(4-cyano-5,6-dimethylpyridazin-3-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(4-cyano-5,6-dimethylpyridazin-3-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 314.27 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-cyano-5,6-dimethylpyridazin-3-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122063953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).