1-[2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-6-yl]-5-(trifluoromethyl)pyrimidin-4-yl]azetidine-3-carbonitrile

C28H23F7N8O2 — CID 169118343

IUPAC1-[2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-6-yl]-5-(trifluoromethyl)pyrimidin-4-yl]azetidine-3-carbonitrile
SMILESC[C@@H](CCCn1ccc2cc(-c3ncc(C(F)(F)F)c(N4CC(C#N)C4)n3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C28H23F7N8O2/c1-14(39-21-11-38-41-25(44)22(21)28(33,34)35)3-2-5-42-6-4-16-7-18(20(29)8-17(16)26(42)45)23-37-10-19(27(30,31)32)24(40-23)43-12-15(9-36)13-43/h4,6-8,10-11,14-15H,2-3,5,12-13H2,1H3,(H2,39,41,44)/t14-/m0/s1
InChIKeyHNPUVCHHXGEKFJ-AWEZNQCLSA-N
MW636.53 g/mol
LogP4.96
Rot. Bonds8

About 1-[2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-6-yl]-5-(trifluoromethyl)pyrimidin-4-yl]azetidine-3-carbonitrile

1-[2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-6-yl]-5-(trifluoromethyl)pyrimidin-4-yl]azetidine-3-carbonitrile (PubChem CID 169118343) has the molecular formula C28H23F7N8O2 and a molecular weight of 636.53 g/mol. Its IUPAC name is 1-[2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-6-yl]-5-(trifluoromethyl)pyrimidin-4-yl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-6-yl]-5-(trifluoromethyl)pyrimidin-4-yl]azetidine-3-carbonitrile
PubChem CID169118343
Molecular FormulaC28H23F7N8O2
Molecular Weight636.53 g/mol
Exact Mass636.18
IUPAC Name1-[2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-6-yl]-5-(trifluoromethyl)pyrimidin-4-yl]azetidine-3-carbonitrile
SMILESC[C@@H](CCCn1ccc2cc(-c3ncc(C(F)(F)F)c(N4CC(C#N)C4)n3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C28H23F7N8O2/c1-14(39-21-11-38-41-25(44)22(21)28(33,34)35)3-2-5-42-6-4-16-7-18(20(29)8-17(16)26(42)45)23-37-10-19(27(30,31)32)24(40-23)43-12-15(9-36)13-43/h4,6-8,10-11,14-15H,2-3,5,12-13H2,1H3,(H2,39,41,44)/t14-/m0/s1
InChIKeyHNPUVCHHXGEKFJ-AWEZNQCLSA-N
XLogP4.96
TPSA132.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.53
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-6-yl]-5-(trifluoromethyl)pyrimidin-4-yl]azetidine-3-carbonitrile with MolForge

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Related Compounds

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
4-[[3,4-difluoro-5-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 145955367
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide
CID 90312744
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide
CID 90312745
N-(5-fluoropyrimidin-4-yl)-2-[1-oxo-4-propan-2-yl-7-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162731806
N-(5-fluoropyrimidin-4-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162732110
7-fluoro-6-[4-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
CID 169118487
5-(trifluoromethyl)-4-[[(2S)-1-[3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]azetidin-1-yl]propan-2-yl]amino]-1H-pyridazin-6-one
CID 169929712
6-(4-amino-5-chloropyrimidin-2-yl)-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
CID 170050572
2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoroisoquinolin-1-one
CID 170052663
6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one
CID 170052702
6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]isoquinolin-1-one
CID 176200016

Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-6-yl]-5-(trifluoromethyl)pyrimidin-4-yl]azetidine-3-carbonitrile?
The IUPAC name of 1-[2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-6-yl]-5-(trifluoromethyl)pyrimidin-4-yl]azetidine-3-carbonitrile (CID 169118343) is 1-[2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-6-yl]-5-(trifluoromethyl)pyrimidin-4-yl]azetidine-3-carbonitrile.
What is the SMILES notation for 1-[2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-6-yl]-5-(trifluoromethyl)pyrimidin-4-yl]azetidine-3-carbonitrile?
The canonical SMILES for 1-[2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-6-yl]-5-(trifluoromethyl)pyrimidin-4-yl]azetidine-3-carbonitrile is C[C@@H](CCCn1ccc2cc(-c3ncc(C(F)(F)F)c(N4CC(C#N)C4)n3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 1-[2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-6-yl]-5-(trifluoromethyl)pyrimidin-4-yl]azetidine-3-carbonitrile?
The InChIKey is HNPUVCHHXGEKFJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C28H23F7N8O2/c1-14(39-21-11-38-41-25(44)22(21)28(33,34)35)3-2-5-42-6-4-16-7-18(20(29)8-17(16)26(42)45)23-37-10-19(27(30,31)32)24(40-23)43-12-15(9-36)13-43/h4,6-8,10-11,14-15H,2-3,5,12-13H2,1H3,(H2,39,41,44)/t14-/m0/s1.
What are the key properties of 1-[2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-6-yl]-5-(trifluoromethyl)pyrimidin-4-yl]azetidine-3-carbonitrile?
1-[2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-6-yl]-5-(trifluoromethyl)pyrimidin-4-yl]azetidine-3-carbonitrile has a molecular weight of 636.53 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-6-yl]-5-(trifluoromethyl)pyrimidin-4-yl]azetidine-3-carbonitrile is sourced from PubChem (CID 169118343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).