1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)-3-(2,2,2-trifluoroethylamino)propan-1-one

C14H20F3N5O — CID 56780006

IUPAC1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)-3-(2,2,2-trifluoroethylamino)propan-1-one
SMILESO=C(CCNCC(F)(F)F)N1CCCN(c2cccnn2)CC1
InChIInChI=1S/C14H20F3N5O/c15-14(16,17)11-18-6-4-13(23)22-8-2-7-21(9-10-22)12-3-1-5-19-20-12/h1,3,5,18H,2,4,6-11H2
InChIKeyANTHURFNANGHDG-UHFFFAOYSA-N
MW331.34 g/mol
LogP1.06
Rot. Bonds5

About 1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)-3-(2,2,2-trifluoroethylamino)propan-1-one

1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)-3-(2,2,2-trifluoroethylamino)propan-1-one (PubChem CID 56780006) has the molecular formula C14H20F3N5O and a molecular weight of 331.34 g/mol. Its IUPAC name is 1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)-3-(2,2,2-trifluoroethylamino)propan-1-one.

Molecular Properties

Compound Name1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)-3-(2,2,2-trifluoroethylamino)propan-1-one
PubChem CID56780006
Molecular FormulaC14H20F3N5O
Molecular Weight331.34 g/mol
Exact Mass331.16
IUPAC Name1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)-3-(2,2,2-trifluoroethylamino)propan-1-one
SMILESO=C(CCNCC(F)(F)F)N1CCCN(c2cccnn2)CC1
InChIInChI=1S/C14H20F3N5O/c15-14(16,17)11-18-6-4-13(23)22-8-2-7-21(9-10-22)12-3-1-5-19-20-12/h1,3,5,18H,2,4,6-11H2
InChIKeyANTHURFNANGHDG-UHFFFAOYSA-N
XLogP1.06
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-pyridazin-3-yl-1,4-diazepane-1-carbonyl)-1H-pyridin-2-one
CID 56778465
(1-Methylpyrrolidin-3-yl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone
CID 72142380
1-[4-(Pyridazin-3-ylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one
CID 75533107
2-Methylsulfanyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one
CID 53620741
(2S)-4,4,4-trifluoro-2-methyl-1-(4-pyridazin-3-ylpiperazin-1-yl)butan-1-one
CID 68641409
1-[4-[Methyl(pyridazin-3-yl)amino]piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one
CID 56780017
N'-(2,2-difluoroethyl)-N'-pyridazin-3-ylethane-1,2-diamine
CID 107493976
N'-pyridazin-3-yl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 107494177
N-pyridazin-3-yl-2-(2,2,2-trifluoroethylamino)acetamide
CID 116786691
2-amino-3,3,3-trifluoro-2-methyl-N-pyridazin-3-ylpropanamide
CID 116786693
N-pyridazin-3-yl-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 116786761
(4,4-Difluoropyrrolidin-2-yl)-(4-pyridazin-3-ylpiperazin-1-yl)methanone
CID 120352060

Frequently Asked Questions

What is the IUPAC name of 1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)-3-(2,2,2-trifluoroethylamino)propan-1-one?
The IUPAC name of 1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)-3-(2,2,2-trifluoroethylamino)propan-1-one (CID 56780006) is 1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)-3-(2,2,2-trifluoroethylamino)propan-1-one.
What is the SMILES notation for 1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)-3-(2,2,2-trifluoroethylamino)propan-1-one?
The canonical SMILES for 1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)-3-(2,2,2-trifluoroethylamino)propan-1-one is O=C(CCNCC(F)(F)F)N1CCCN(c2cccnn2)CC1.
What is the InChIKey of 1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)-3-(2,2,2-trifluoroethylamino)propan-1-one?
The InChIKey is ANTHURFNANGHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N5O/c15-14(16,17)11-18-6-4-13(23)22-8-2-7-21(9-10-22)12-3-1-5-19-20-12/h1,3,5,18H,2,4,6-11H2.
What are the key properties of 1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)-3-(2,2,2-trifluoroethylamino)propan-1-one?
1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)-3-(2,2,2-trifluoroethylamino)propan-1-one has a molecular weight of 331.34 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)-3-(2,2,2-trifluoroethylamino)propan-1-one is sourced from PubChem (CID 56780006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).