1-[(3aR,4R,6aS)-4-[methyl(pyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2-fluorophenyl)ethanone

C20H23FN4O — CID 110139114

IUPAC1-[(3aR,4R,6aS)-4-[methyl(pyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2-fluorophenyl)ethanone
SMILESCN(c1cccnn1)[C@@H]1CC[C@@H]2CN(C(=O)Cc3ccccc3F)C[C@@H]21
InChIInChI=1S/C20H23FN4O/c1-24(19-7-4-10-22-23-19)18-9-8-15-12-25(13-16(15)18)20(26)11-14-5-2-3-6-17(14)21/h2-7,10,15-16,18H,8-9,11-13H2,1H3/t15-,16+,18-/m1/s1
InChIKeyVGOVHTOHJVHQEZ-SOLBZPMBSA-N
MW354.43 g/mol
LogP2.53
Rot. Bonds4

About 1-[(3aR,4R,6aS)-4-[methyl(pyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2-fluorophenyl)ethanone

1-[(3aR,4R,6aS)-4-[methyl(pyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2-fluorophenyl)ethanone (PubChem CID 110139114) has the molecular formula C20H23FN4O and a molecular weight of 354.43 g/mol. Its IUPAC name is 1-[(3aR,4R,6aS)-4-[methyl(pyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(3aR,4R,6aS)-4-[methyl(pyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2-fluorophenyl)ethanone
PubChem CID110139114
Molecular FormulaC20H23FN4O
Molecular Weight354.43 g/mol
Exact Mass354.19
IUPAC Name1-[(3aR,4R,6aS)-4-[methyl(pyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2-fluorophenyl)ethanone
SMILESCN(c1cccnn1)[C@@H]1CC[C@@H]2CN(C(=O)Cc3ccccc3F)C[C@@H]21
InChIInChI=1S/C20H23FN4O/c1-24(19-7-4-10-22-23-19)18-9-8-15-12-25(13-16(15)18)20(26)11-14-5-2-3-6-17(14)21/h2-7,10,15-16,18H,8-9,11-13H2,1H3/t15-,16+,18-/m1/s1
InChIKeyVGOVHTOHJVHQEZ-SOLBZPMBSA-N
XLogP2.53
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3aR,4R,6aS)-4-[methyl(pyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2-fluorophenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6aS)-4-[methyl(pyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2-fluorophenyl)ethanone?
The IUPAC name of 1-[(3aR,4R,6aS)-4-[methyl(pyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2-fluorophenyl)ethanone (CID 110139114) is 1-[(3aR,4R,6aS)-4-[methyl(pyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(3aR,4R,6aS)-4-[methyl(pyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2-fluorophenyl)ethanone?
The canonical SMILES for 1-[(3aR,4R,6aS)-4-[methyl(pyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2-fluorophenyl)ethanone is CN(c1cccnn1)[C@@H]1CC[C@@H]2CN(C(=O)Cc3ccccc3F)C[C@@H]21.
What is the InChIKey of 1-[(3aR,4R,6aS)-4-[methyl(pyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2-fluorophenyl)ethanone?
The InChIKey is VGOVHTOHJVHQEZ-SOLBZPMBSA-N. The full InChI is InChI=1S/C20H23FN4O/c1-24(19-7-4-10-22-23-19)18-9-8-15-12-25(13-16(15)18)20(26)11-14-5-2-3-6-17(14)21/h2-7,10,15-16,18H,8-9,11-13H2,1H3/t15-,16+,18-/m1/s1.
What are the key properties of 1-[(3aR,4R,6aS)-4-[methyl(pyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2-fluorophenyl)ethanone?
1-[(3aR,4R,6aS)-4-[methyl(pyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2-fluorophenyl)ethanone has a molecular weight of 354.43 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6aS)-4-[methyl(pyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2-fluorophenyl)ethanone is sourced from PubChem (CID 110139114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).