N-(1-benzofuran-3-ylmethyl)-1-[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine

C18H19FN4O — CID 128972201

IUPACN-(1-benzofuran-3-ylmethyl)-1-[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine
SMILESF[C@H]1C[C@@H](CNCc2coc3ccccc23)N(c2cccnn2)C1
InChIInChI=1S/C18H19FN4O/c19-14-8-15(23(11-14)18-6-3-7-21-22-18)10-20-9-13-12-24-17-5-2-1-4-16(13)17/h1-7,12,14-15,20H,8-11H2/t14-,15-/m0/s1
InChIKeySBCBKIFWMYCBMZ-GJZGRUSLSA-N
MW326.38 g/mol
LogP2.93
Rot. Bonds5

About N-(1-benzofuran-3-ylmethyl)-1-[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine

N-(1-benzofuran-3-ylmethyl)-1-[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine (PubChem CID 128972201) has the molecular formula C18H19FN4O and a molecular weight of 326.38 g/mol. Its IUPAC name is N-(1-benzofuran-3-ylmethyl)-1-[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine.

Molecular Properties

Compound NameN-(1-benzofuran-3-ylmethyl)-1-[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine
PubChem CID128972201
Molecular FormulaC18H19FN4O
Molecular Weight326.38 g/mol
Exact Mass326.15
IUPAC NameN-(1-benzofuran-3-ylmethyl)-1-[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine
SMILESF[C@H]1C[C@@H](CNCc2coc3ccccc23)N(c2cccnn2)C1
InChIInChI=1S/C18H19FN4O/c19-14-8-15(23(11-14)18-6-3-7-21-22-18)10-20-9-13-12-24-17-5-2-1-4-16(13)17/h1-7,12,14-15,20H,8-11H2/t14-,15-/m0/s1
InChIKeySBCBKIFWMYCBMZ-GJZGRUSLSA-N
XLogP2.93
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzofuran-3-ylmethyl)-1-[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine?
The IUPAC name of N-(1-benzofuran-3-ylmethyl)-1-[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine (CID 128972201) is N-(1-benzofuran-3-ylmethyl)-1-[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine.
What is the SMILES notation for N-(1-benzofuran-3-ylmethyl)-1-[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine?
The canonical SMILES for N-(1-benzofuran-3-ylmethyl)-1-[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine is F[C@H]1C[C@@H](CNCc2coc3ccccc23)N(c2cccnn2)C1.
What is the InChIKey of N-(1-benzofuran-3-ylmethyl)-1-[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine?
The InChIKey is SBCBKIFWMYCBMZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H19FN4O/c19-14-8-15(23(11-14)18-6-3-7-21-22-18)10-20-9-13-12-24-17-5-2-1-4-16(13)17/h1-7,12,14-15,20H,8-11H2/t14-,15-/m0/s1.
What are the key properties of N-(1-benzofuran-3-ylmethyl)-1-[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine?
N-(1-benzofuran-3-ylmethyl)-1-[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine has a molecular weight of 326.38 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzofuran-3-ylmethyl)-1-[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine is sourced from PubChem (CID 128972201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).