N-(1-benzofuran-5-ylmethyl)-1-[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methanamine

C19H21FN4O — CID 154757483

IUPACN-(1-benzofuran-5-ylmethyl)-1-[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methanamine
SMILESF[C@H]1C[C@@H](CNCc2ccc3occc3c2)N(Cc2ncccn2)C1
InChIInChI=1S/C19H21FN4O/c20-16-9-17(24(12-16)13-19-22-5-1-6-23-19)11-21-10-14-2-3-18-15(8-14)4-7-25-18/h1-8,16-17,21H,9-13H2/t16-,17-/m0/s1
InChIKeyQOFOSADMOFAGSW-IRXDYDNUSA-N
MW340.40 g/mol
LogP2.92
Rot. Bonds6

About N-(1-benzofuran-5-ylmethyl)-1-[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methanamine

N-(1-benzofuran-5-ylmethyl)-1-[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methanamine (PubChem CID 154757483) has the molecular formula C19H21FN4O and a molecular weight of 340.40 g/mol. Its IUPAC name is N-(1-benzofuran-5-ylmethyl)-1-[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methanamine.

Molecular Properties

Compound NameN-(1-benzofuran-5-ylmethyl)-1-[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methanamine
PubChem CID154757483
Molecular FormulaC19H21FN4O
Molecular Weight340.40 g/mol
Exact Mass340.17
IUPAC NameN-(1-benzofuran-5-ylmethyl)-1-[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methanamine
SMILESF[C@H]1C[C@@H](CNCc2ccc3occc3c2)N(Cc2ncccn2)C1
InChIInChI=1S/C19H21FN4O/c20-16-9-17(24(12-16)13-19-22-5-1-6-23-19)11-21-10-14-2-3-18-15(8-14)4-7-25-18/h1-8,16-17,21H,9-13H2/t16-,17-/m0/s1
InChIKeyQOFOSADMOFAGSW-IRXDYDNUSA-N
XLogP2.92
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzofuran-5-ylmethyl)-1-[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methanamine?
The IUPAC name of N-(1-benzofuran-5-ylmethyl)-1-[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methanamine (CID 154757483) is N-(1-benzofuran-5-ylmethyl)-1-[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methanamine.
What is the SMILES notation for N-(1-benzofuran-5-ylmethyl)-1-[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methanamine?
The canonical SMILES for N-(1-benzofuran-5-ylmethyl)-1-[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methanamine is F[C@H]1C[C@@H](CNCc2ccc3occc3c2)N(Cc2ncccn2)C1.
What is the InChIKey of N-(1-benzofuran-5-ylmethyl)-1-[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methanamine?
The InChIKey is QOFOSADMOFAGSW-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H21FN4O/c20-16-9-17(24(12-16)13-19-22-5-1-6-23-19)11-21-10-14-2-3-18-15(8-14)4-7-25-18/h1-8,16-17,21H,9-13H2/t16-,17-/m0/s1.
What are the key properties of N-(1-benzofuran-5-ylmethyl)-1-[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methanamine?
N-(1-benzofuran-5-ylmethyl)-1-[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methanamine has a molecular weight of 340.40 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzofuran-5-ylmethyl)-1-[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methanamine is sourced from PubChem (CID 154757483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).