[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride

C12H16Cl2FN3O — CID 120659128

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride
SMILESCl.Cl.O=C(c1ccncc1F)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C12H14FN3O.2ClH/c13-11-5-14-2-1-10(11)12(17)16-6-8-3-15-4-9(8)7-16;;/h1-2,5,8-9,15H,3-4,6-7H2;2*1H/t8-,9+;;
InChIKeyOUZSROUQNPKOBX-DRJPZDRJSA-N
MW308.18 g/mol
LogP1.36
Rot. Bonds1

About [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride (PubChem CID 120659128) has the molecular formula C12H16Cl2FN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride
PubChem CID120659128
Molecular FormulaC12H16Cl2FN3O
Molecular Weight308.18 g/mol
Exact Mass307.07
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride
SMILESCl.Cl.O=C(c1ccncc1F)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C12H14FN3O.2ClH/c13-11-5-14-2-1-10(11)12(17)16-6-8-3-15-4-9(8)7-16;;/h1-2,5,8-9,15H,3-4,6-7H2;2*1H/t8-,9+;;
InChIKeyOUZSROUQNPKOBX-DRJPZDRJSA-N
XLogP1.36
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride with MolForge

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Related Compounds

(3-fluoro-4-pyridinyl)-(4-piperidin-4-ylpiperidin-1-yl)methanone;hydrochloride
CID 154920114
[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone
CID 124514443
(2,6-dimethylmorpholin-4-yl)-(3-fluoro-4-pyridinyl)methanone
CID 115646200
[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone
CID 97031337
7-(3-fluoropyridine-4-carbonyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 113252183
(3-fluoro-4-pyridinyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66291522
(3-fluoro-4-pyridinyl)-(4-hydroxypiperidin-1-yl)methanone
CID 64950699
(3-amino-5-methylpiperidin-1-yl)-(3-fluoro-4-pyridinyl)methanone
CID 79994306
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride
CID 120749355
(3S)-1-(3-fluoropyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 124511893
(3-fluoro-4-pyridinyl)-(3-methylpiperidin-1-yl)methanone
CID 115646202
(3-fluoro-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 155917184

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride (CID 120659128) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride is Cl.Cl.O=C(c1ccncc1F)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride?
The InChIKey is OUZSROUQNPKOBX-DRJPZDRJSA-N. The full InChI is InChI=1S/C12H14FN3O.2ClH/c13-11-5-14-2-1-10(11)12(17)16-6-8-3-15-4-9(8)7-16;;/h1-2,5,8-9,15H,3-4,6-7H2;2*1H/t8-,9+;;.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride has a molecular weight of 308.18 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride is sourced from PubChem (CID 120659128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).