[(2S,4R)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-(7-fluoro-1-benzofuran-2-yl)methanone

C18H19FN4O3 — CID 154788739

IUPAC[(2S,4R)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-(7-fluoro-1-benzofuran-2-yl)methanone
SMILESCO[C@@H]1C[C@@H](Cn2ccc(N)n2)N(C(=O)c2cc3cccc(F)c3o2)C1
InChIInChI=1S/C18H19FN4O3/c1-25-13-8-12(9-22-6-5-16(20)21-22)23(10-13)18(24)15-7-11-3-2-4-14(19)17(11)26-15/h2-7,12-13H,8-10H2,1H3,(H2,20,21)/t12-,13+/m0/s1
InChIKeyXDNXJXAPWBOTJW-QWHCGFSZSA-N
MW358.37 g/mol
LogP2.28
Rot. Bonds4

About [(2S,4R)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-(7-fluoro-1-benzofuran-2-yl)methanone

[(2S,4R)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-(7-fluoro-1-benzofuran-2-yl)methanone (PubChem CID 154788739) has the molecular formula C18H19FN4O3 and a molecular weight of 358.37 g/mol. Its IUPAC name is [(2S,4R)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-(7-fluoro-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[(2S,4R)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-(7-fluoro-1-benzofuran-2-yl)methanone
PubChem CID154788739
Molecular FormulaC18H19FN4O3
Molecular Weight358.37 g/mol
Exact Mass358.14
IUPAC Name[(2S,4R)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-(7-fluoro-1-benzofuran-2-yl)methanone
SMILESCO[C@@H]1C[C@@H](Cn2ccc(N)n2)N(C(=O)c2cc3cccc(F)c3o2)C1
InChIInChI=1S/C18H19FN4O3/c1-25-13-8-12(9-22-6-5-16(20)21-22)23(10-13)18(24)15-7-11-3-2-4-14(19)17(11)26-15/h2-7,12-13H,8-10H2,1H3,(H2,20,21)/t12-,13+/m0/s1
InChIKeyXDNXJXAPWBOTJW-QWHCGFSZSA-N
XLogP2.28
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S,4R)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 167924687
1-[(2S,4R)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-2-fluoro-3-methylbut-2-en-1-one
CID 167893486
[(2S,4R)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-(2-cyclopropyl-4-methyl-1,3-oxazol-5-yl)methanone
CID 154768003
[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-(2,3-dihydro-1H-inden-4-yl)methanone
CID 154786293
[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-(2,3-dihydro-1H-indol-5-yl)methanone
CID 154767975
1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 167750094
[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 154783729
[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-(3-methoxy-5-methyl-2-pyridinyl)methanone
CID 154786448
[(2S,4R)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone
CID 154767993
[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-[6-(cyclopropylamino)-3-pyridinyl]methanone
CID 154788241
1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 167864214
(E)-1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-3-(2-methylphenyl)but-2-en-1-one
CID 167796218

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-(7-fluoro-1-benzofuran-2-yl)methanone?
The IUPAC name of [(2S,4R)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-(7-fluoro-1-benzofuran-2-yl)methanone (CID 154788739) is [(2S,4R)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-(7-fluoro-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [(2S,4R)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-(7-fluoro-1-benzofuran-2-yl)methanone?
The canonical SMILES for [(2S,4R)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-(7-fluoro-1-benzofuran-2-yl)methanone is CO[C@@H]1C[C@@H](Cn2ccc(N)n2)N(C(=O)c2cc3cccc(F)c3o2)C1.
What is the InChIKey of [(2S,4R)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-(7-fluoro-1-benzofuran-2-yl)methanone?
The InChIKey is XDNXJXAPWBOTJW-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H19FN4O3/c1-25-13-8-12(9-22-6-5-16(20)21-22)23(10-13)18(24)15-7-11-3-2-4-14(19)17(11)26-15/h2-7,12-13H,8-10H2,1H3,(H2,20,21)/t12-,13+/m0/s1.
What are the key properties of [(2S,4R)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-(7-fluoro-1-benzofuran-2-yl)methanone?
[(2S,4R)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-(7-fluoro-1-benzofuran-2-yl)methanone has a molecular weight of 358.37 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-(7-fluoro-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 154788739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).