(2S,6S)-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-2,6-dimethyloxan-4-amine

C16H25FN4O — CID 129343229

IUPAC(2S,6S)-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-2,6-dimethyloxan-4-amine
SMILESC[C@H]1CC(NC[C@@H]2C[C@H](F)CN2c2cccnn2)C[C@H](C)O1
InChIInChI=1S/C16H25FN4O/c1-11-6-14(7-12(2)22-11)18-9-15-8-13(17)10-21(15)16-4-3-5-19-20-16/h3-5,11-15,18H,6-10H2,1-2H3/t11-,12-,13-,15-/m0/s1
InChIKeyWERPXPBQSVODAW-ABHRYQDASA-N
MW308.40 g/mol
LogP1.94
Rot. Bonds4

About (2S,6S)-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-2,6-dimethyloxan-4-amine

(2S,6S)-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-2,6-dimethyloxan-4-amine (PubChem CID 129343229) has the molecular formula C16H25FN4O and a molecular weight of 308.40 g/mol. Its IUPAC name is (2S,6S)-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-2,6-dimethyloxan-4-amine.

Molecular Properties

Compound Name(2S,6S)-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-2,6-dimethyloxan-4-amine
PubChem CID129343229
Molecular FormulaC16H25FN4O
Molecular Weight308.40 g/mol
Exact Mass308.20
IUPAC Name(2S,6S)-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-2,6-dimethyloxan-4-amine
SMILESC[C@H]1CC(NC[C@@H]2C[C@H](F)CN2c2cccnn2)C[C@H](C)O1
InChIInChI=1S/C16H25FN4O/c1-11-6-14(7-12(2)22-11)18-9-15-8-13(17)10-21(15)16-4-3-5-19-20-16/h3-5,11-15,18H,6-10H2,1-2H3/t11-,12-,13-,15-/m0/s1
InChIKeyWERPXPBQSVODAW-ABHRYQDASA-N
XLogP1.94
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-2,6-dimethyloxan-4-amine?
The IUPAC name of (2S,6S)-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-2,6-dimethyloxan-4-amine (CID 129343229) is (2S,6S)-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-2,6-dimethyloxan-4-amine.
What is the SMILES notation for (2S,6S)-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-2,6-dimethyloxan-4-amine?
The canonical SMILES for (2S,6S)-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-2,6-dimethyloxan-4-amine is C[C@H]1CC(NC[C@@H]2C[C@H](F)CN2c2cccnn2)C[C@H](C)O1.
What is the InChIKey of (2S,6S)-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-2,6-dimethyloxan-4-amine?
The InChIKey is WERPXPBQSVODAW-ABHRYQDASA-N. The full InChI is InChI=1S/C16H25FN4O/c1-11-6-14(7-12(2)22-11)18-9-15-8-13(17)10-21(15)16-4-3-5-19-20-16/h3-5,11-15,18H,6-10H2,1-2H3/t11-,12-,13-,15-/m0/s1.
What are the key properties of (2S,6S)-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-2,6-dimethyloxan-4-amine?
(2S,6S)-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-2,6-dimethyloxan-4-amine has a molecular weight of 308.40 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-2,6-dimethyloxan-4-amine is sourced from PubChem (CID 129343229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).