(3aS,6aR)-2-[6-(3-fluorophenyl)-4-methylpyridazin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C19H20FN3O2 — CID 122063274

IUPAC(3aS,6aR)-2-[6-(3-fluorophenyl)-4-methylpyridazin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1cc(-c2cccc(F)c2)nnc1N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H20FN3O2/c1-12-8-16(13-4-2-6-15(20)9-13)21-22-17(12)23-10-14-5-3-7-19(14,11-23)18(24)25/h2,4,6,8-9,14H,3,5,7,10-11H2,1H3,(H,24,25)/t14-,19+/m0/s1
InChIKeyKQYLBFZJRDJSLJ-IFXJQAMLSA-N
MW341.39 g/mol
LogP3.28
Rot. Bonds3

About (3aS,6aR)-2-[6-(3-fluorophenyl)-4-methylpyridazin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[6-(3-fluorophenyl)-4-methylpyridazin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122063274) has the molecular formula C19H20FN3O2 and a molecular weight of 341.39 g/mol. Its IUPAC name is (3aS,6aR)-2-[6-(3-fluorophenyl)-4-methylpyridazin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[6-(3-fluorophenyl)-4-methylpyridazin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122063274
Molecular FormulaC19H20FN3O2
Molecular Weight341.39 g/mol
Exact Mass341.15
IUPAC Name(3aS,6aR)-2-[6-(3-fluorophenyl)-4-methylpyridazin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1cc(-c2cccc(F)c2)nnc1N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H20FN3O2/c1-12-8-16(13-4-2-6-15(20)9-13)21-22-17(12)23-10-14-5-3-7-19(14,11-23)18(24)25/h2,4,6,8-9,14H,3,5,7,10-11H2,1H3,(H,24,25)/t14-,19+/m0/s1
InChIKeyKQYLBFZJRDJSLJ-IFXJQAMLSA-N
XLogP3.28
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2-[6-(3-fluorophenyl)-4-methylpyridazin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

N-[1-[6-(3-fluorophenyl)-4-methylpyridazin-3-yl]piperidin-3-yl]acetamide
CID 71862457
(3aS,6aR)-2-(8-methylquinazolin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063260
(3aS,6aR)-2-[(4-fluoro-2-methylphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045321
(3aS,6aR)-2-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063296
(3aS,6aR)-2-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063173
(3aS,6aR)-2-[6-fluoro-2-(methoxymethyl)quinolin-4-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063087
(3aS,6aR)-2-(3-fluoro-4-methylbenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681939
(3aS,6aR)-2-[[3-(4-methylphenyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122044908
(3aS,6aR)-2-(6-methyl-3-nitro-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063268
(3aS,6aR)-2-[3-(3-fluorophenyl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683859
(3aS,6aR)-2-[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120681529
(3aS,6aR)-2-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120679937

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[6-(3-fluorophenyl)-4-methylpyridazin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[6-(3-fluorophenyl)-4-methylpyridazin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122063274) is (3aS,6aR)-2-[6-(3-fluorophenyl)-4-methylpyridazin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[6-(3-fluorophenyl)-4-methylpyridazin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[6-(3-fluorophenyl)-4-methylpyridazin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is Cc1cc(-c2cccc(F)c2)nnc1N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[6-(3-fluorophenyl)-4-methylpyridazin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is KQYLBFZJRDJSLJ-IFXJQAMLSA-N. The full InChI is InChI=1S/C19H20FN3O2/c1-12-8-16(13-4-2-6-15(20)9-13)21-22-17(12)23-10-14-5-3-7-19(14,11-23)18(24)25/h2,4,6,8-9,14H,3,5,7,10-11H2,1H3,(H,24,25)/t14-,19+/m0/s1.
What are the key properties of (3aS,6aR)-2-[6-(3-fluorophenyl)-4-methylpyridazin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[6-(3-fluorophenyl)-4-methylpyridazin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 341.39 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[6-(3-fluorophenyl)-4-methylpyridazin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122063274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).