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

C16H25FN4O — CID 128968116

IUPACN-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-4-methoxycyclohexan-1-amine
SMILESCOC1CCC(NC[C@@H]2C[C@H](F)CN2c2cccnn2)CC1
InChIInChI=1S/C16H25FN4O/c1-22-15-6-4-13(5-7-15)18-10-14-9-12(17)11-21(14)16-3-2-8-19-20-16/h2-3,8,12-15,18H,4-7,9-11H2,1H3/t12-,13?,14-,15?/m0/s1
InChIKeyJDQHPBSPQLTZGI-LQULJDIASA-N
MW308.40 g/mol
LogP1.94
Rot. Bonds5

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

N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-4-methoxycyclohexan-1-amine (PubChem CID 128968116) has the molecular formula C16H25FN4O and a molecular weight of 308.40 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-4-methoxycyclohexan-1-amine.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-4-methoxycyclohexan-1-amine
PubChem CID128968116
Molecular FormulaC16H25FN4O
Molecular Weight308.40 g/mol
Exact Mass308.20
IUPAC NameN-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-4-methoxycyclohexan-1-amine
SMILESCOC1CCC(NC[C@@H]2C[C@H](F)CN2c2cccnn2)CC1
InChIInChI=1S/C16H25FN4O/c1-22-15-6-4-13(5-7-15)18-10-14-9-12(17)11-21(14)16-3-2-8-19-20-16/h2-3,8,12-15,18H,4-7,9-11H2,1H3/t12-,13?,14-,15?/m0/s1
InChIKeyJDQHPBSPQLTZGI-LQULJDIASA-N
XLogP1.94
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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 N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-4-methoxycyclohexan-1-amine?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-4-methoxycyclohexan-1-amine (CID 128968116) is N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-4-methoxycyclohexan-1-amine.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-4-methoxycyclohexan-1-amine?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-4-methoxycyclohexan-1-amine is COC1CCC(NC[C@@H]2C[C@H](F)CN2c2cccnn2)CC1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-4-methoxycyclohexan-1-amine?
The InChIKey is JDQHPBSPQLTZGI-LQULJDIASA-N. The full InChI is InChI=1S/C16H25FN4O/c1-22-15-6-4-13(5-7-15)18-10-14-9-12(17)11-21(14)16-3-2-8-19-20-16/h2-3,8,12-15,18H,4-7,9-11H2,1H3/t12-,13?,14-,15?/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-4-methoxycyclohexan-1-amine?
N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-4-methoxycyclohexan-1-amine has a molecular weight of 308.40 g/mol, XLogP of 1.94, 5 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]-4-methoxycyclohexan-1-amine is sourced from PubChem (CID 128968116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).