7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one

C25H21F7N6O2 — CID 169118190

IUPAC7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
SMILESCC[C@@H](CCCn1ccc2cc(-c3ncc(C(F)(F)F)cn3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C25H21F7N6O2/c1-2-15(36-19-12-35-37-22(39)20(19)25(30,31)32)4-3-6-38-7-5-13-8-17(18(26)9-16(13)23(38)40)21-33-10-14(11-34-21)24(27,28)29/h5,7-12,15H,2-4,6H2,1H3,(H2,36,37,39)/t15-/m0/s1
InChIKeyZTAYJYJIKLQVQQ-HNNXBMFYSA-N
MW570.47 g/mol
LogP5.39
Rot. Bonds8

About 7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one

7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one (PubChem CID 169118190) has the molecular formula C25H21F7N6O2 and a molecular weight of 570.47 g/mol. Its IUPAC name is 7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one.

Molecular Properties

Compound Name7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
PubChem CID169118190
Molecular FormulaC25H21F7N6O2
Molecular Weight570.47 g/mol
Exact Mass570.16
IUPAC Name7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
SMILESCC[C@@H](CCCn1ccc2cc(-c3ncc(C(F)(F)F)cn3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C25H21F7N6O2/c1-2-15(36-19-12-35-37-22(39)20(19)25(30,31)32)4-3-6-38-7-5-13-8-17(18(26)9-16(13)23(38)40)21-33-10-14(11-34-21)24(27,28)29/h5,7-12,15H,2-4,6H2,1H3,(H2,36,37,39)/t15-/m0/s1
InChIKeyZTAYJYJIKLQVQQ-HNNXBMFYSA-N
XLogP5.39
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.47
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-Cyclopropyl-4-Methyl-3-[8-Methyl-7-Oxo-2-(Tetrahydro-2h-Pyran-4-Ylamino)-7,8-Dihydropyrido[2,3-D]pyrimidin-6-Yl]benzamide
CID 25016226
4-[(4-Fluoro-3-{[4-(pyrimidin-2-yl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25132954
4-[(3-{[4-(Pyrimidin-2-yl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25132953
8-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
CID 25122977
2,3-Dimethyl-11-oxo-11H-pyrido[2,1-b]quinazoline-8-carboxylic acid (4-pyrimidin-5-yl-butyl)-amide
CID 13557499
N-[cis-4-(4-dimethylamino-5-methyl-pyrimidin-2-ylamino)-cyclohexylmethyl]-3,5-bistrifluoromethyl-benzamide
CID 15987265
N-(((cis)-4-(4-(dimethylamino)-5-methylpyrimidin-2-ylamino)cyclohexyl)methyl)-3-(trifluoromethyl)benzamide
CID 45485002
N-(((cis)-4-(5-methyl-4-(methylamino)pyrimidin-2-ylamino)cyclohexyl)methyl)-3,5-bis(trifluoromethyl)benzamide
CID 45485004
N-(((cis)-4-(4-amino-5-methylpyrimidin-2-ylamino)cyclohexyl)methyl)-3,5-bis(trifluoromethyl)benzamide
CID 45485043
3-(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
CID 46231552
(S)-N-ethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-3-(trifluoromethyl)benzamide
CID 46886052
(S)-N-ethyl-4-fluoro-3-methyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)benzamide
CID 46886053

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The IUPAC name of 7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one (CID 169118190) is 7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one.
What is the SMILES notation for 7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The canonical SMILES for 7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one is CC[C@@H](CCCn1ccc2cc(-c3ncc(C(F)(F)F)cn3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The InChIKey is ZTAYJYJIKLQVQQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H21F7N6O2/c1-2-15(36-19-12-35-37-22(39)20(19)25(30,31)32)4-3-6-38-7-5-13-8-17(18(26)9-16(13)23(38)40)21-33-10-14(11-34-21)24(27,28)29/h5,7-12,15H,2-4,6H2,1H3,(H2,36,37,39)/t15-/m0/s1.
What are the key properties of 7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one has a molecular weight of 570.47 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one is sourced from PubChem (CID 169118190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).