[(3aS,8aR)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone;formic acid

C20H26FN5O3 — CID 155877954

IUPAC[(3aS,8aR)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone;formic acid
SMILESCc1cc(C(=O)N2C[C@H]3CCN(c4ncccc4F)CC[C@H]3C2)n(C)n1.O=CO
InChIInChI=1S/C19H24FN5O.CH2O2/c1-13-10-17(23(2)22-13)19(26)25-11-14-5-8-24(9-6-15(14)12-25)18-16(20)4-3-7-21-18;2-1-3/h3-4,7,10,14-15H,5-6,8-9,11-12H2,1-2H3;1H,(H,2,3)/t14-,15+;
InChIKeyHIEBZQQAHWLBOM-KBGJBQQCSA-N
MW403.46 g/mol
LogP1.95
Rot. Bonds2

About [(3aS,8aR)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone;formic acid

[(3aS,8aR)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone;formic acid (PubChem CID 155877954) has the molecular formula C20H26FN5O3 and a molecular weight of 403.46 g/mol. Its IUPAC name is [(3aS,8aR)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone;formic acid.

Molecular Properties

Compound Name[(3aS,8aR)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone;formic acid
PubChem CID155877954
Molecular FormulaC20H26FN5O3
Molecular Weight403.46 g/mol
Exact Mass403.20
IUPAC Name[(3aS,8aR)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone;formic acid
SMILESCc1cc(C(=O)N2C[C@H]3CCN(c4ncccc4F)CC[C@H]3C2)n(C)n1.O=CO
InChIInChI=1S/C19H24FN5O.CH2O2/c1-13-10-17(23(2)22-13)19(26)25-11-14-5-8-24(9-6-15(14)12-25)18-16(20)4-3-7-21-18;2-1-3/h3-4,7,10,14-15H,5-6,8-9,11-12H2,1-2H3;1H,(H,2,3)/t14-,15+;
InChIKeyHIEBZQQAHWLBOM-KBGJBQQCSA-N
XLogP1.95
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [(3aS,8aR)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone;formic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,8aR)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone;formic acid?
The IUPAC name of [(3aS,8aR)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone;formic acid (CID 155877954) is [(3aS,8aR)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone;formic acid.
What is the SMILES notation for [(3aS,8aR)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone;formic acid?
The canonical SMILES for [(3aS,8aR)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone;formic acid is Cc1cc(C(=O)N2C[C@H]3CCN(c4ncccc4F)CC[C@H]3C2)n(C)n1.O=CO.
What is the InChIKey of [(3aS,8aR)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone;formic acid?
The InChIKey is HIEBZQQAHWLBOM-KBGJBQQCSA-N. The full InChI is InChI=1S/C19H24FN5O.CH2O2/c1-13-10-17(23(2)22-13)19(26)25-11-14-5-8-24(9-6-15(14)12-25)18-16(20)4-3-7-21-18;2-1-3/h3-4,7,10,14-15H,5-6,8-9,11-12H2,1-2H3;1H,(H,2,3)/t14-,15+;.
What are the key properties of [(3aS,8aR)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone;formic acid?
[(3aS,8aR)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone;formic acid has a molecular weight of 403.46 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,8aR)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone;formic acid is sourced from PubChem (CID 155877954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).