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

C25H22F4N8O2 — CID 169118595

IUPAC4-amino-2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-6-yl]pyrimidine-5-carbonitrile
SMILESCC[C@@H](CCCn1ccc2cc(-c3ncc(C#N)c(N)n3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C25H22F4N8O2/c1-2-15(34-19-12-33-36-23(38)20(19)25(27,28)29)4-3-6-37-7-5-13-8-17(18(26)9-16(13)24(37)39)22-32-11-14(10-30)21(31)35-22/h5,7-9,11-12,15H,2-4,6H2,1H3,(H2,31,32,35)(H2,34,36,38)/t15-/m0/s1
InChIKeyGMXCVXZDIPEXDR-HNNXBMFYSA-N
MW542.50 g/mol
LogP3.82
Rot. Bonds8

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

4-amino-2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-6-yl]pyrimidine-5-carbonitrile (PubChem CID 169118595) has the molecular formula C25H22F4N8O2 and a molecular weight of 542.50 g/mol. Its IUPAC name is 4-amino-2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-6-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-6-yl]pyrimidine-5-carbonitrile
PubChem CID169118595
Molecular FormulaC25H22F4N8O2
Molecular Weight542.50 g/mol
Exact Mass542.18
IUPAC Name4-amino-2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-6-yl]pyrimidine-5-carbonitrile
SMILESCC[C@@H](CCCn1ccc2cc(-c3ncc(C#N)c(N)n3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C25H22F4N8O2/c1-2-15(34-19-12-33-36-23(38)20(19)25(27,28)29)4-3-6-37-7-5-13-8-17(18(26)9-16(13)24(37)39)22-32-11-14(10-30)21(31)35-22/h5,7-9,11-12,15H,2-4,6H2,1H3,(H2,31,32,35)(H2,34,36,38)/t15-/m0/s1
InChIKeyGMXCVXZDIPEXDR-HNNXBMFYSA-N
XLogP3.82
TPSA155.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.50
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-6-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-6-yl]pyrimidine-5-carbonitrile (CID 169118595) is 4-amino-2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-6-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-6-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-6-yl]pyrimidine-5-carbonitrile is CC[C@@H](CCCn1ccc2cc(-c3ncc(C#N)c(N)n3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 4-amino-2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-6-yl]pyrimidine-5-carbonitrile?
The InChIKey is GMXCVXZDIPEXDR-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H22F4N8O2/c1-2-15(34-19-12-33-36-23(38)20(19)25(27,28)29)4-3-6-37-7-5-13-8-17(18(26)9-16(13)24(37)39)22-32-11-14(10-30)21(31)35-22/h5,7-9,11-12,15H,2-4,6H2,1H3,(H2,31,32,35)(H2,34,36,38)/t15-/m0/s1.
What are the key properties of 4-amino-2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-6-yl]pyrimidine-5-carbonitrile?
4-amino-2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-6-yl]pyrimidine-5-carbonitrile has a molecular weight of 542.50 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-6-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169118595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).