[3a-(hydroxymethyl)-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(5-fluoro-2-pyridinyl)methanone

C15H20FN3O4S — CID 171142806

IUPAC[3a-(hydroxymethyl)-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(5-fluoro-2-pyridinyl)methanone
SMILESCS(=O)(=O)N1CC2CCN(C(=O)c3ccc(F)cn3)CC2(CO)C1
InChIInChI=1S/C15H20FN3O4S/c1-24(22,23)19-7-11-4-5-18(8-15(11,9-19)10-20)14(21)13-3-2-12(16)6-17-13/h2-3,6,11,20H,4-5,7-10H2,1H3
InChIKeyBYIQDGDNTRILBQ-UHFFFAOYSA-N
MW357.41 g/mol
LogP-0.06
Rot. Bonds3

About [3a-(hydroxymethyl)-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(5-fluoro-2-pyridinyl)methanone

[3a-(hydroxymethyl)-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(5-fluoro-2-pyridinyl)methanone (PubChem CID 171142806) has the molecular formula C15H20FN3O4S and a molecular weight of 357.41 g/mol. Its IUPAC name is [3a-(hydroxymethyl)-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(5-fluoro-2-pyridinyl)methanone.

Molecular Properties

Compound Name[3a-(hydroxymethyl)-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(5-fluoro-2-pyridinyl)methanone
PubChem CID171142806
Molecular FormulaC15H20FN3O4S
Molecular Weight357.41 g/mol
Exact Mass357.12
IUPAC Name[3a-(hydroxymethyl)-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(5-fluoro-2-pyridinyl)methanone
SMILESCS(=O)(=O)N1CC2CCN(C(=O)c3ccc(F)cn3)CC2(CO)C1
InChIInChI=1S/C15H20FN3O4S/c1-24(22,23)19-7-11-4-5-18(8-15(11,9-19)10-20)14(21)13-3-2-12(16)6-17-13/h2-3,6,11,20H,4-5,7-10H2,1H3
InChIKeyBYIQDGDNTRILBQ-UHFFFAOYSA-N
XLogP-0.06
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3a-(hydroxymethyl)-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(5-fluoro-2-pyridinyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3a-(hydroxymethyl)-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(2-methyl-3-pyridinyl)methanone
CID 171142809
1-(5-fluoropyridine-2-carbonyl)piperidine-4-carboxylic acid
CID 113435785
[4-(chloromethyl)piperidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 104643097
[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(5-fluoro-2-pyridinyl)methanone
CID 157018225
[4-(1-bromoethyl)piperidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 106839149
(5-fluoro-2-pyridinyl)-[4-(propylamino)piperidin-1-yl]methanone
CID 104637888
(3-bromo-4-methylpiperidin-1-yl)-(5-fluoro-2-pyridinyl)methanone
CID 102961974
2-[1-(5-fluoropyridine-2-carbonyl)azetidin-3-yl]propanoic acid
CID 116681608
(3-chloropiperidin-1-yl)-(5-fluoro-2-pyridinyl)methanone
CID 104643088
[(3R)-3-aminopiperidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 102983529
1-(5-fluoropyridine-2-carbonyl)piperidine-3-carbonitrile
CID 104638536
[1-(5-fluoropyridine-2-carbonyl)piperidin-4-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
CID 122703667

Frequently Asked Questions

What is the IUPAC name of [3a-(hydroxymethyl)-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(5-fluoro-2-pyridinyl)methanone?
The IUPAC name of [3a-(hydroxymethyl)-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(5-fluoro-2-pyridinyl)methanone (CID 171142806) is [3a-(hydroxymethyl)-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(5-fluoro-2-pyridinyl)methanone.
What is the SMILES notation for [3a-(hydroxymethyl)-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(5-fluoro-2-pyridinyl)methanone?
The canonical SMILES for [3a-(hydroxymethyl)-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(5-fluoro-2-pyridinyl)methanone is CS(=O)(=O)N1CC2CCN(C(=O)c3ccc(F)cn3)CC2(CO)C1.
What is the InChIKey of [3a-(hydroxymethyl)-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(5-fluoro-2-pyridinyl)methanone?
The InChIKey is BYIQDGDNTRILBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O4S/c1-24(22,23)19-7-11-4-5-18(8-15(11,9-19)10-20)14(21)13-3-2-12(16)6-17-13/h2-3,6,11,20H,4-5,7-10H2,1H3.
What are the key properties of [3a-(hydroxymethyl)-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(5-fluoro-2-pyridinyl)methanone?
[3a-(hydroxymethyl)-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(5-fluoro-2-pyridinyl)methanone has a molecular weight of 357.41 g/mol, XLogP of -0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3a-(hydroxymethyl)-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(5-fluoro-2-pyridinyl)methanone is sourced from PubChem (CID 171142806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).