(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine;formic acid

C19H26FN5O2 — CID 155877710

IUPAC(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine;formic acid
SMILESCc1cc(CN2C[C@H]3CCN(c4ncccc4F)CC[C@H]3C2)n[nH]1.O=CO
InChIInChI=1S/C18H24FN5.CH2O2/c1-13-9-16(22-21-13)12-23-10-14-4-7-24(8-5-15(14)11-23)18-17(19)3-2-6-20-18;2-1-3/h2-3,6,9,14-15H,4-5,7-8,10-12H2,1H3,(H,21,22);1H,(H,2,3)/t14-,15+;
InChIKeyGFRHUIHUCXXDTI-KBGJBQQCSA-N
MW375.45 g/mol
LogP2.30
Rot. Bonds3

About (3aR,8aS)-6-(3-fluoro-2-pyridinyl)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine;formic acid

(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine;formic acid (PubChem CID 155877710) has the molecular formula C19H26FN5O2 and a molecular weight of 375.45 g/mol. Its IUPAC name is (3aR,8aS)-6-(3-fluoro-2-pyridinyl)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine;formic acid.

Molecular Properties

Compound Name(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine;formic acid
PubChem CID155877710
Molecular FormulaC19H26FN5O2
Molecular Weight375.45 g/mol
Exact Mass375.21
IUPAC Name(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine;formic acid
SMILESCc1cc(CN2C[C@H]3CCN(c4ncccc4F)CC[C@H]3C2)n[nH]1.O=CO
InChIInChI=1S/C18H24FN5.CH2O2/c1-13-9-16(22-21-13)12-23-10-14-4-7-24(8-5-15(14)11-23)18-17(19)3-2-6-20-18;2-1-3/h2-3,6,9,14-15H,4-5,7-8,10-12H2,1H3,(H,21,22);1H,(H,2,3)/t14-,15+;
InChIKeyGFRHUIHUCXXDTI-KBGJBQQCSA-N
XLogP2.30
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

N'-[[5-[6-[ethyl(3-methylbutyl)amino]pyridin-3-yl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid
CID 118104909
N,N'-dimethyl-N'-[[5-[6-[methyl(2-methylpropyl)amino]pyridin-3-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid
CID 118104912
4-[1-(3-fluoro-2-pyridinyl)ethenyl]-3-(4-prop-1-en-2-yl-1H-pyrazol-5-yl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine
CID 163302607
3-[4-[(2R)-butan-2-yl]-1H-pyrazol-5-yl]-4-[1-(3-fluoro-2-pyridinyl)ethenyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine
CID 163302641
1-ethyl-3-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
CID 109642065
(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine
CID 155877711
(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine
CID 155877827
1-ethyl-3-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
CID 109642064
[(3S,4S)-4-methyl-1-pyridin-2-ylpyrrolidin-3-yl]-(4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)methanone
CID 139020528
(3aR,8aS)-2-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine;formic acid
CID 155877822
(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine;formic acid
CID 155877826
[(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

Frequently Asked Questions

What is the IUPAC name of (3aR,8aS)-6-(3-fluoro-2-pyridinyl)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine;formic acid?
The IUPAC name of (3aR,8aS)-6-(3-fluoro-2-pyridinyl)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine;formic acid (CID 155877710) is (3aR,8aS)-6-(3-fluoro-2-pyridinyl)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine;formic acid.
What is the SMILES notation for (3aR,8aS)-6-(3-fluoro-2-pyridinyl)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine;formic acid?
The canonical SMILES for (3aR,8aS)-6-(3-fluoro-2-pyridinyl)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine;formic acid is Cc1cc(CN2C[C@H]3CCN(c4ncccc4F)CC[C@H]3C2)n[nH]1.O=CO.
What is the InChIKey of (3aR,8aS)-6-(3-fluoro-2-pyridinyl)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine;formic acid?
The InChIKey is GFRHUIHUCXXDTI-KBGJBQQCSA-N. The full InChI is InChI=1S/C18H24FN5.CH2O2/c1-13-9-16(22-21-13)12-23-10-14-4-7-24(8-5-15(14)11-23)18-17(19)3-2-6-20-18;2-1-3/h2-3,6,9,14-15H,4-5,7-8,10-12H2,1H3,(H,21,22);1H,(H,2,3)/t14-,15+;.
What are the key properties of (3aR,8aS)-6-(3-fluoro-2-pyridinyl)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine;formic acid?
(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine;formic acid has a molecular weight of 375.45 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aS)-6-(3-fluoro-2-pyridinyl)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine;formic acid is sourced from PubChem (CID 155877710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).