(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;2,2,2-trifluoroacetaldehyde

C20H20F6N4O2 — CID 161300540

IUPAC(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;2,2,2-trifluoroacetaldehyde
SMILESCC1c2nnccc2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.O=CC(F)(F)F
InChIInChI=1S/C18H19F3N4O.C2HF3O/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;3-2(4,5)1-6/h2,4,7,9-10,13H,3,5-6,8,22H2,1H3;1H/t10?,13-;/m1./s1
InChIKeyVHOASLNRYNFMFF-XTBNCEIVSA-N
MW462.39 g/mol
LogP3.05
Rot. Bonds4

About (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;2,2,2-trifluoroacetaldehyde

(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;2,2,2-trifluoroacetaldehyde (PubChem CID 161300540) has the molecular formula C20H20F6N4O2 and a molecular weight of 462.39 g/mol. Its IUPAC name is (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;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name(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;2,2,2-trifluoroacetaldehyde
PubChem CID161300540
Molecular FormulaC20H20F6N4O2
Molecular Weight462.39 g/mol
Exact Mass462.15
IUPAC Name(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;2,2,2-trifluoroacetaldehyde
SMILESCC1c2nnccc2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.O=CC(F)(F)F
InChIInChI=1S/C18H19F3N4O.C2HF3O/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;3-2(4,5)1-6/h2,4,7,9-10,13H,3,5-6,8,22H2,1H3;1H/t10?,13-;/m1./s1
InChIKeyVHOASLNRYNFMFF-XTBNCEIVSA-N
XLogP3.05
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
2,3,6-Trifluoro-N-(3-pyridazinylmethyl)benzeneacetamide
CID 58425671
7-[(3R)-3-[(tert-Butoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoyl]-8-methyl-5,6,7,8-tetrahydropyrido[3,4-c]pyridazine
CID 69182632
tert-butyl N-[4-(8-methyl-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 77625500
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
N-[1-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-3-yl]-6-methylpyridazine-4-carboxamide
CID 137834200
4-(3-Methylpyridazine-4-carbonyl)-3-[4-(trifluoromethyl)phenyl]piperazin-2-one
CID 138994960
(4R,5S)-5-(3,4-difluorophenyl)-1-methyl-4-(1-pyridazin-4-ylethylamino)pyrrolidin-2-one
CID 154806180
N-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethyl]-4-(trifluoromethyl)pyridazine-3-carboxamide
CID 166309716
(2R)-2-amino-2-phenyl-1-[4-(2-pyridazin-3-ylethyl)piperazin-1-yl]ethanone
CID 141596979
2-Phenyl-1-(2-pyridazin-3-ylpiperazin-1-yl)ethanone
CID 170603873

Frequently Asked Questions

What is the IUPAC name of (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;2,2,2-trifluoroacetaldehyde?
The IUPAC name of (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;2,2,2-trifluoroacetaldehyde (CID 161300540) is (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;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for (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;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for (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;2,2,2-trifluoroacetaldehyde is CC1c2nnccc2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.O=CC(F)(F)F.
What is the InChIKey of (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;2,2,2-trifluoroacetaldehyde?
The InChIKey is VHOASLNRYNFMFF-XTBNCEIVSA-N. The full InChI is InChI=1S/C18H19F3N4O.C2HF3O/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;3-2(4,5)1-6/h2,4,7,9-10,13H,3,5-6,8,22H2,1H3;1H/t10?,13-;/m1./s1.
What are the key properties of (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;2,2,2-trifluoroacetaldehyde?
(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;2,2,2-trifluoroacetaldehyde has a molecular weight of 462.39 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 161300540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).