(3aS,7aR)-3a-fluoro-N-methyl-4-oxo-5-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide

C12H20FN3O2 — CID 125262315

IUPAC(3aS,7aR)-3a-fluoro-N-methyl-4-oxo-5-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide
SMILESCNC(=O)N1C[C@H]2CCN(C(C)C)C(=O)[C@@]2(F)C1
InChIInChI=1S/C12H20FN3O2/c1-8(2)16-5-4-9-6-15(11(18)14-3)7-12(9,13)10(16)17/h8-9H,4-7H2,1-3H3,(H,14,18)/t9-,12-/m1/s1
InChIKeyZMRNKUWQMFYXGW-BXKDBHETSA-N
MW257.31 g/mol
LogP0.61
Rot. Bonds1

About (3aS,7aR)-3a-fluoro-N-methyl-4-oxo-5-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide

(3aS,7aR)-3a-fluoro-N-methyl-4-oxo-5-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide (PubChem CID 125262315) has the molecular formula C12H20FN3O2 and a molecular weight of 257.31 g/mol. Its IUPAC name is (3aS,7aR)-3a-fluoro-N-methyl-4-oxo-5-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name(3aS,7aR)-3a-fluoro-N-methyl-4-oxo-5-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide
PubChem CID125262315
Molecular FormulaC12H20FN3O2
Molecular Weight257.31 g/mol
Exact Mass257.15
IUPAC Name(3aS,7aR)-3a-fluoro-N-methyl-4-oxo-5-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide
SMILESCNC(=O)N1C[C@H]2CCN(C(C)C)C(=O)[C@@]2(F)C1
InChIInChI=1S/C12H20FN3O2/c1-8(2)16-5-4-9-6-15(11(18)14-3)7-12(9,13)10(16)17/h8-9H,4-7H2,1-3H3,(H,14,18)/t9-,12-/m1/s1
InChIKeyZMRNKUWQMFYXGW-BXKDBHETSA-N
XLogP0.61
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,7aR)-3a-fluoro-N-methyl-4-oxo-5-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide with MolForge

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Related Compounds

(3aR,7aR)-2-(2-aminoacetyl)-3a-fluoro-5-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-4-one
CID 141315045
cis-3a-fluoro-2-methyl-octahydro-1H-pyrrolo[3,4-c]pyridin-4-one
CID 97521718
cis-3a-Fluoro-5-isopropyl-N-methyl-4-oxohexahydro-1H-pyrrolo[3,4-c]pyridine-2(3H)-carboxamide
CID 97521723
5-oxo-N-(2,2,2-trifluoroethyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide
CID 113786591
(3aR,7aS)-3a-fluoro-2-methyl-1,3,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 125261922
N-(1,1-difluorobutan-2-yl)-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
CID 137993122
4-(2-fluoropropan-2-yl)-N-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methyl]piperidine-1-carboxamide
CID 167938529
cis-3a-fluoro-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridin-4-one
CID 177792108
5-(2,4-Dimethylpyrrolidin-3-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 12010773
5-(4-Ethyl-2-methylpyrrolidin-3-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 12010775
1,3-Dimethyl-5-(2-methyl-4-propan-2-ylpyrrolidin-3-yl)-1,3-diazinane-2,4,6-trione
CID 12010776
1,3-Dimethyl-5-(2-propan-2-ylpyrrolidin-3-yl)-1,3-diazinane-2,4,6-trione
CID 12010777

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-3a-fluoro-N-methyl-4-oxo-5-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide?
The IUPAC name of (3aS,7aR)-3a-fluoro-N-methyl-4-oxo-5-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide (CID 125262315) is (3aS,7aR)-3a-fluoro-N-methyl-4-oxo-5-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide.
What is the SMILES notation for (3aS,7aR)-3a-fluoro-N-methyl-4-oxo-5-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide?
The canonical SMILES for (3aS,7aR)-3a-fluoro-N-methyl-4-oxo-5-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide is CNC(=O)N1C[C@H]2CCN(C(C)C)C(=O)[C@@]2(F)C1.
What is the InChIKey of (3aS,7aR)-3a-fluoro-N-methyl-4-oxo-5-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide?
The InChIKey is ZMRNKUWQMFYXGW-BXKDBHETSA-N. The full InChI is InChI=1S/C12H20FN3O2/c1-8(2)16-5-4-9-6-15(11(18)14-3)7-12(9,13)10(16)17/h8-9H,4-7H2,1-3H3,(H,14,18)/t9-,12-/m1/s1.
What are the key properties of (3aS,7aR)-3a-fluoro-N-methyl-4-oxo-5-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide?
(3aS,7aR)-3a-fluoro-N-methyl-4-oxo-5-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide has a molecular weight of 257.31 g/mol, XLogP of 0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3a-fluoro-N-methyl-4-oxo-5-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 125262315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).