(2R)-1,1,1-trifluoro-3-[methyl-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]amino]propan-2-ol

C13H19F3N4O — CID 99855156

IUPAC(2R)-1,1,1-trifluoro-3-[methyl-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]amino]propan-2-ol
SMILESCN(C[C@@H]1CCCN1c1cccnn1)C[C@@H](O)C(F)(F)F
InChIInChI=1S/C13H19F3N4O/c1-19(9-11(21)13(14,15)16)8-10-4-3-7-20(10)12-5-2-6-17-18-12/h2,5-6,10-11,21H,3-4,7-9H2,1H3/t10-,11+/m0/s1
InChIKeyITLXXIOFGUAGQX-WDEREUQCSA-N
MW304.32 g/mol
LogP1.30
Rot. Bonds5

About (2R)-1,1,1-trifluoro-3-[methyl-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]amino]propan-2-ol

(2R)-1,1,1-trifluoro-3-[methyl-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]amino]propan-2-ol (PubChem CID 99855156) has the molecular formula C13H19F3N4O and a molecular weight of 304.32 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-3-[methyl-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]amino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1,1,1-trifluoro-3-[methyl-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]amino]propan-2-ol
PubChem CID99855156
Molecular FormulaC13H19F3N4O
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC Name(2R)-1,1,1-trifluoro-3-[methyl-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]amino]propan-2-ol
SMILESCN(C[C@@H]1CCCN1c1cccnn1)C[C@@H](O)C(F)(F)F
InChIInChI=1S/C13H19F3N4O/c1-19(9-11(21)13(14,15)16)8-10-4-3-7-20(10)12-5-2-6-17-18-12/h2,5-6,10-11,21H,3-4,7-9H2,1H3/t10-,11+/m0/s1
InChIKeyITLXXIOFGUAGQX-WDEREUQCSA-N
XLogP1.30
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1,1,1-trifluoro-3-[methyl-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]amino]propan-2-ol?
The IUPAC name of (2R)-1,1,1-trifluoro-3-[methyl-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]amino]propan-2-ol (CID 99855156) is (2R)-1,1,1-trifluoro-3-[methyl-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]amino]propan-2-ol.
What is the SMILES notation for (2R)-1,1,1-trifluoro-3-[methyl-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]amino]propan-2-ol?
The canonical SMILES for (2R)-1,1,1-trifluoro-3-[methyl-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]amino]propan-2-ol is CN(C[C@@H]1CCCN1c1cccnn1)C[C@@H](O)C(F)(F)F.
What is the InChIKey of (2R)-1,1,1-trifluoro-3-[methyl-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]amino]propan-2-ol?
The InChIKey is ITLXXIOFGUAGQX-WDEREUQCSA-N. The full InChI is InChI=1S/C13H19F3N4O/c1-19(9-11(21)13(14,15)16)8-10-4-3-7-20(10)12-5-2-6-17-18-12/h2,5-6,10-11,21H,3-4,7-9H2,1H3/t10-,11+/m0/s1.
What are the key properties of (2R)-1,1,1-trifluoro-3-[methyl-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]amino]propan-2-ol?
(2R)-1,1,1-trifluoro-3-[methyl-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]amino]propan-2-ol has a molecular weight of 304.32 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,1,1-trifluoro-3-[methyl-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]amino]propan-2-ol is sourced from PubChem (CID 99855156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).