(3S,4S)-4-(trifluoromethyl)-1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidine-3-carboxylic acid

C11H9F6N3O2 — CID 122063588

IUPAC(3S,4S)-4-(trifluoromethyl)-1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2ccc(C(F)(F)F)nn2)C[C@H]1C(F)(F)F
InChIInChI=1S/C11H9F6N3O2/c12-10(13,14)6-4-20(3-5(6)9(21)22)8-2-1-7(18-19-8)11(15,16)17/h1-2,5-6H,3-4H2,(H,21,22)/t5-,6-/m1/s1
InChIKeyCNOUNHGBJVFABN-PHDIDXHHSA-N
MW329.20 g/mol
LogP2.19
Rot. Bonds2

About (3S,4S)-4-(trifluoromethyl)-1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-(trifluoromethyl)-1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidine-3-carboxylic acid (PubChem CID 122063588) has the molecular formula C11H9F6N3O2 and a molecular weight of 329.20 g/mol. Its IUPAC name is (3S,4S)-4-(trifluoromethyl)-1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-(trifluoromethyl)-1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidine-3-carboxylic acid
PubChem CID122063588
Molecular FormulaC11H9F6N3O2
Molecular Weight329.20 g/mol
Exact Mass329.06
IUPAC Name(3S,4S)-4-(trifluoromethyl)-1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2ccc(C(F)(F)F)nn2)C[C@H]1C(F)(F)F
InChIInChI=1S/C11H9F6N3O2/c12-10(13,14)6-4-20(3-5(6)9(21)22)8-2-1-7(18-19-8)11(15,16)17/h1-2,5-6H,3-4H2,(H,21,22)/t5-,6-/m1/s1
InChIKeyCNOUNHGBJVFABN-PHDIDXHHSA-N
XLogP2.19
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-[6-(phenylcarbamoyl)pyridazin-3-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063887
(3S,4S)-1-quinolin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064088
(3S,4S)-4-(trifluoromethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
CID 122064060
6-[(3S,4S)-3-carboxy-4-(trifluoromethyl)pyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 122063960
(3S,4S)-1-quinoxalin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063842
[(3R)-1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-3-yl] carbamate
CID 155168175
(3S,4S)-4-(trifluoromethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 122063982
2-[6-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892389
(3S,4S)-1-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951143
cyclopentyl-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 133433606
3-[(3R,4R)-3-fluoro-4-methylpiperidin-1-yl]-6-(trifluoromethyl)pyridazine
CID 162588651
(3S,4S)-1-(6-thiomorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064021

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(trifluoromethyl)-1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-(trifluoromethyl)-1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidine-3-carboxylic acid (CID 122063588) is (3S,4S)-4-(trifluoromethyl)-1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-(trifluoromethyl)-1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-(trifluoromethyl)-1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(c2ccc(C(F)(F)F)nn2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-4-(trifluoromethyl)-1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is CNOUNHGBJVFABN-PHDIDXHHSA-N. The full InChI is InChI=1S/C11H9F6N3O2/c12-10(13,14)6-4-20(3-5(6)9(21)22)8-2-1-7(18-19-8)11(15,16)17/h1-2,5-6H,3-4H2,(H,21,22)/t5-,6-/m1/s1.
What are the key properties of (3S,4S)-4-(trifluoromethyl)-1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-(trifluoromethyl)-1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 329.20 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(trifluoromethyl)-1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122063588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).