(2S)-1,1,1-trifluoro-2-methyl-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-2-ol

C13H19F3N4O — CID 124874313

IUPAC(2S)-1,1,1-trifluoro-2-methyl-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-2-ol
SMILESC[C@](O)(CN1CCCN(c2cccnn2)CC1)C(F)(F)F
InChIInChI=1S/C13H19F3N4O/c1-12(21,13(14,15)16)10-19-6-3-7-20(9-8-19)11-4-2-5-17-18-11/h2,4-5,21H,3,6-10H2,1H3/t12-/m0/s1
InChIKeyBGYJOIXLLQJHIQ-LBPRGKRZSA-N
MW304.32 g/mol
LogP1.30
Rot. Bonds3

About (2S)-1,1,1-trifluoro-2-methyl-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-2-ol

(2S)-1,1,1-trifluoro-2-methyl-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-2-ol (PubChem CID 124874313) has the molecular formula C13H19F3N4O and a molecular weight of 304.32 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-2-methyl-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-2-methyl-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-2-ol
PubChem CID124874313
Molecular FormulaC13H19F3N4O
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC Name(2S)-1,1,1-trifluoro-2-methyl-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-2-ol
SMILESC[C@](O)(CN1CCCN(c2cccnn2)CC1)C(F)(F)F
InChIInChI=1S/C13H19F3N4O/c1-12(21,13(14,15)16)10-19-6-3-7-20(9-8-19)11-4-2-5-17-18-11/h2,4-5,21H,3,6-10H2,1H3/t12-/m0/s1
InChIKeyBGYJOIXLLQJHIQ-LBPRGKRZSA-N
XLogP1.30
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
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

Analyze (2S)-1,1,1-trifluoro-2-methyl-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-2-ol with MolForge

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Related Compounds

5-(4-pyridazin-3-yl-1,4-diazepan-1-yl)pentan-1-amine
CID 55079861
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone
CID 124544976
1-(4-benzylpiperazin-1-yl)-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone
CID 86894393
N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)acetamide
CID 86894390
1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-2-phenylpropan-2-ol
CID 126790376
1-[(3-methylpyrrolidin-3-yl)methyl]-4-pyridazin-3-yl-1,4-diazepane;hydrochloride
CID 120900106
2-(4-methoxyphenyl)-5-[(4-pyridazin-3-yl-1,4-diazepan-1-yl)methyl]-1,3,4-oxadiazole
CID 86894398
1-(2-ethylsulfonylphenyl)-4-pyridazin-3-yl-1,4-diazepane
CID 91651138
1-(4-pyridazin-3-ylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 154739983
1-[2-(4-bromophenyl)sulfonylethyl]-4-pyridazin-3-yl-1,4-diazepane
CID 86894404
(2S)-2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)pentan-1-one
CID 98694188
2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)pentan-1-one
CID 126777762

Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-2-methyl-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-2-methyl-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-2-ol (CID 124874313) is (2S)-1,1,1-trifluoro-2-methyl-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-2-methyl-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-2-methyl-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-2-ol is C[C@](O)(CN1CCCN(c2cccnn2)CC1)C(F)(F)F.
What is the InChIKey of (2S)-1,1,1-trifluoro-2-methyl-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-2-ol?
The InChIKey is BGYJOIXLLQJHIQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19F3N4O/c1-12(21,13(14,15)16)10-19-6-3-7-20(9-8-19)11-4-2-5-17-18-11/h2,4-5,21H,3,6-10H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-1,1,1-trifluoro-2-methyl-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-2-ol?
(2S)-1,1,1-trifluoro-2-methyl-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-2-ol has a molecular weight of 304.32 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-2-methyl-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-2-ol is sourced from PubChem (CID 124874313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).