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

C17H15F3N4O3 — CID 122063887

IUPAC(3S,4S)-1-[6-(phenylcarbamoyl)pyridazin-3-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(Nc1ccccc1)c1ccc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)nn1
InChIInChI=1S/C17H15F3N4O3/c18-17(19,20)12-9-24(8-11(12)16(26)27)14-7-6-13(22-23-14)15(25)21-10-4-2-1-3-5-10/h1-7,11-12H,8-9H2,(H,21,25)(H,26,27)/t11-,12-/m1/s1
InChIKeyRYOWGBMSZFNZRA-VXGBXAGGSA-N
MW380.33 g/mol
LogP2.43
Rot. Bonds4

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

(3S,4S)-1-[6-(phenylcarbamoyl)pyridazin-3-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122063887) has the molecular formula C17H15F3N4O3 and a molecular weight of 380.33 g/mol. Its IUPAC name is (3S,4S)-1-[6-(phenylcarbamoyl)pyridazin-3-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[6-(phenylcarbamoyl)pyridazin-3-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122063887
Molecular FormulaC17H15F3N4O3
Molecular Weight380.33 g/mol
Exact Mass380.11
IUPAC Name(3S,4S)-1-[6-(phenylcarbamoyl)pyridazin-3-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(Nc1ccccc1)c1ccc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)nn1
InChIInChI=1S/C17H15F3N4O3/c18-17(19,20)12-9-24(8-11(12)16(26)27)14-7-6-13(22-23-14)15(25)21-10-4-2-1-3-5-10/h1-7,11-12H,8-9H2,(H,21,25)(H,26,27)/t11-,12-/m1/s1
InChIKeyRYOWGBMSZFNZRA-VXGBXAGGSA-N
XLogP2.43
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(3,5-dimethylpiperidin-1-yl)-N-phenylpyridazine-3-carboxamide
CID 133313211
(3S,4S)-4-(trifluoromethyl)-1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidine-3-carboxylic acid
CID 122063588
6-(3-methyl-4-oxopiperidin-1-yl)-N-phenylpyridazine-3-carboxamide
CID 133497494
1-[6-(phenylcarbamoyl)pyridazin-3-yl]piperidine-3-carboxylic acid
CID 122051199
6-morpholin-4-yl-N-phenylpyridazine-3-carboxamide
CID 109114518
6-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-phenylpyridazine-3-carboxamide
CID 133313221
6-(3-methylsulfonylpyrrolidin-1-yl)-N-phenylpyridazine-3-carboxamide
CID 136540496
6-[4-(4-hydroxyphenyl)piperazin-1-yl]-N-phenylpyridazine-3-carboxamide
CID 133313205
6-(4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 109113261
6-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-N-phenylpyridazine-3-carboxamide
CID 133313984
6-[4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]-N-phenylpyridazine-3-carboxamide
CID 133486503
6-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-phenylpyridazine-3-carboxamide
CID 177237593

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[6-(phenylcarbamoyl)pyridazin-3-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[6-(phenylcarbamoyl)pyridazin-3-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122063887) is (3S,4S)-1-[6-(phenylcarbamoyl)pyridazin-3-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[6-(phenylcarbamoyl)pyridazin-3-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[6-(phenylcarbamoyl)pyridazin-3-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(Nc1ccccc1)c1ccc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)nn1.
What is the InChIKey of (3S,4S)-1-[6-(phenylcarbamoyl)pyridazin-3-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is RYOWGBMSZFNZRA-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H15F3N4O3/c18-17(19,20)12-9-24(8-11(12)16(26)27)14-7-6-13(22-23-14)15(25)21-10-4-2-1-3-5-10/h1-7,11-12H,8-9H2,(H,21,25)(H,26,27)/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-[6-(phenylcarbamoyl)pyridazin-3-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[6-(phenylcarbamoyl)pyridazin-3-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 380.33 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[6-(phenylcarbamoyl)pyridazin-3-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122063887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).