3-amino-1-(8-methyl-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one

C18H19F3N4O — CID 85146742

IUPAC3-amino-1-(8-methyl-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESCC1c2nnccc2CCN1C(=O)CC(N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C18H19F3N4O/c1-10-18-11(2-4-23-24-18)3-5-25(10)17(26)8-13(22)6-12-7-15(20)16(21)9-14(12)19/h2,4,7,9-10,13H,3,5-6,8,22H2,1H3
InChIKeyDAYMALBDHJNQKS-UHFFFAOYSA-N
MW364.37 g/mol
LogP2.30
Rot. Bonds4

About 3-amino-1-(8-methyl-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one

3-amino-1-(8-methyl-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 85146742) has the molecular formula C18H19F3N4O and a molecular weight of 364.37 g/mol. Its IUPAC name is 3-amino-1-(8-methyl-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name3-amino-1-(8-methyl-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID85146742
Molecular FormulaC18H19F3N4O
Molecular Weight364.37 g/mol
Exact Mass364.15
IUPAC Name3-amino-1-(8-methyl-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESCC1c2nnccc2CCN1C(=O)CC(N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C18H19F3N4O/c1-10-18-11(2-4-23-24-18)3-5-25(10)17(26)8-13(22)6-12-7-15(20)16(21)9-14(12)19/h2,4,7,9-10,13H,3,5-6,8,22H2,1H3
InChIKeyDAYMALBDHJNQKS-UHFFFAOYSA-N
XLogP2.30
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

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CID 127053910
5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-1-propan-2-yl-N-(pyridazin-3-ylmethyl)pyridine-3-carboxamide
CID 127053917
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CID 165138689
3-(4-fluorophenyl)-1-[2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 118740342
(E)-N-[2-(7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734315
N-[(1S)-3-(3-amino-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-3-oxo-1-phenylpropyl]acetamide
CID 95600191
6-phenyl-N-[[(2R)-1,3,3-trimethylpiperidin-2-yl]methyl]pyridazine-4-carboxamide
CID 164640331
(3R)-3-amino-1-(8-methyl-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 10451397
[4-Fluoro-1-(pyridazin-4-ylmethyl)piperidin-4-yl]-[4-[(2,4,6-trifluorophenyl)methylamino]piperidin-1-yl]methanone
CID 57982758
[4-[(2,4-Difluorophenyl)methylamino]piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone
CID 57982779
[4-[(2,6-Difluorophenyl)methyl-methylamino]piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone
CID 57982811

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(8-methyl-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of 3-amino-1-(8-methyl-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one (CID 85146742) is 3-amino-1-(8-methyl-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for 3-amino-1-(8-methyl-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for 3-amino-1-(8-methyl-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one is CC1c2nnccc2CCN1C(=O)CC(N)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 3-amino-1-(8-methyl-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is DAYMALBDHJNQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O/c1-10-18-11(2-4-23-24-18)3-5-25(10)17(26)8-13(22)6-12-7-15(20)16(21)9-14(12)19/h2,4,7,9-10,13H,3,5-6,8,22H2,1H3.
What are the key properties of 3-amino-1-(8-methyl-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one?
3-amino-1-(8-methyl-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 364.37 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(8-methyl-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 85146742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).