N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-(oxan-4-yl)propan-2-amine

C17H27FN4O — CID 128969452

IUPACN-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-(oxan-4-yl)propan-2-amine
SMILESCC(CC1CCOCC1)NC[C@@H]1C[C@H](F)CN1c1cccnn1
InChIInChI=1S/C17H27FN4O/c1-13(9-14-4-7-23-8-5-14)19-11-16-10-15(18)12-22(16)17-3-2-6-20-21-17/h2-3,6,13-16,19H,4-5,7-12H2,1H3/t13?,15-,16-/m0/s1
InChIKeyBFAJZQIMLQRTKP-FMYDAXTQSA-N
MW322.43 g/mol
LogP2.19
Rot. Bonds6

About N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-(oxan-4-yl)propan-2-amine

N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-(oxan-4-yl)propan-2-amine (PubChem CID 128969452) has the molecular formula C17H27FN4O and a molecular weight of 322.43 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-(oxan-4-yl)propan-2-amine.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-(oxan-4-yl)propan-2-amine
PubChem CID128969452
Molecular FormulaC17H27FN4O
Molecular Weight322.43 g/mol
Exact Mass322.22
IUPAC NameN-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-(oxan-4-yl)propan-2-amine
SMILESCC(CC1CCOCC1)NC[C@@H]1C[C@H](F)CN1c1cccnn1
InChIInChI=1S/C17H27FN4O/c1-13(9-14-4-7-23-8-5-14)19-11-16-10-15(18)12-22(16)17-3-2-6-20-21-17/h2-3,6,13-16,19H,4-5,7-12H2,1H3/t13?,15-,16-/m0/s1
InChIKeyBFAJZQIMLQRTKP-FMYDAXTQSA-N
XLogP2.19
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-(oxan-4-yl)propan-2-amine?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-(oxan-4-yl)propan-2-amine (CID 128969452) is N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-(oxan-4-yl)propan-2-amine.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-(oxan-4-yl)propan-2-amine?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-(oxan-4-yl)propan-2-amine is CC(CC1CCOCC1)NC[C@@H]1C[C@H](F)CN1c1cccnn1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-(oxan-4-yl)propan-2-amine?
The InChIKey is BFAJZQIMLQRTKP-FMYDAXTQSA-N. The full InChI is InChI=1S/C17H27FN4O/c1-13(9-14-4-7-23-8-5-14)19-11-16-10-15(18)12-22(16)17-3-2-6-20-21-17/h2-3,6,13-16,19H,4-5,7-12H2,1H3/t13?,15-,16-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-(oxan-4-yl)propan-2-amine?
N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-(oxan-4-yl)propan-2-amine has a molecular weight of 322.43 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-(oxan-4-yl)propan-2-amine is sourced from PubChem (CID 128969452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).