7-fluoro-6-[4-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one

C28H26F7N7O3 — CID 170337173

IUPAC7-fluoro-6-[4-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
SMILESCC(CCCn1ccc2cc(-c3ncc(C(F)(F)F)c(N4C[C@@H](O)[C@@H]4C)n3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C28H26F7N7O3/c1-13(38-20-11-37-40-25(44)22(20)28(33,34)35)4-3-6-41-7-5-15-8-17(19(29)9-16(15)26(41)45)23-36-10-18(27(30,31)32)24(39-23)42-12-21(43)14(42)2/h5,7-11,13-14,21,43H,3-4,6,12H2,1-2H3,(H2,38,40,44)/t13?,14-,21+/m0/s1
InChIKeyMLGBJLHOOPBXPX-FBUDRUPBSA-N
MW641.55 g/mol
LogP4.57
Rot. Bonds8

About 7-fluoro-6-[4-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one

7-fluoro-6-[4-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one (PubChem CID 170337173) has the molecular formula C28H26F7N7O3 and a molecular weight of 641.55 g/mol. Its IUPAC name is 7-fluoro-6-[4-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one.

Molecular Properties

Compound Name7-fluoro-6-[4-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
PubChem CID170337173
Molecular FormulaC28H26F7N7O3
Molecular Weight641.55 g/mol
Exact Mass641.20
IUPAC Name7-fluoro-6-[4-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
SMILESCC(CCCn1ccc2cc(-c3ncc(C(F)(F)F)c(N4C[C@@H](O)[C@@H]4C)n3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C28H26F7N7O3/c1-13(38-20-11-37-40-25(44)22(20)28(33,34)35)4-3-6-41-7-5-15-8-17(19(29)9-16(15)26(41)45)23-36-10-18(27(30,31)32)24(39-23)42-12-21(43)14(42)2/h5,7-11,13-14,21,43H,3-4,6,12H2,1-2H3,(H2,38,40,44)/t13?,14-,21+/m0/s1
InChIKeyMLGBJLHOOPBXPX-FBUDRUPBSA-N
XLogP4.57
TPSA129.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.55
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 7-fluoro-6-[4-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[4-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?
The IUPAC name of 7-fluoro-6-[4-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one (CID 170337173) is 7-fluoro-6-[4-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one.
What is the SMILES notation for 7-fluoro-6-[4-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?
The canonical SMILES for 7-fluoro-6-[4-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one is CC(CCCn1ccc2cc(-c3ncc(C(F)(F)F)c(N4C[C@@H](O)[C@@H]4C)n3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 7-fluoro-6-[4-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?
The InChIKey is MLGBJLHOOPBXPX-FBUDRUPBSA-N. The full InChI is InChI=1S/C28H26F7N7O3/c1-13(38-20-11-37-40-25(44)22(20)28(33,34)35)4-3-6-41-7-5-15-8-17(19(29)9-16(15)26(41)45)23-36-10-18(27(30,31)32)24(39-23)42-12-21(43)14(42)2/h5,7-11,13-14,21,43H,3-4,6,12H2,1-2H3,(H2,38,40,44)/t13?,14-,21+/m0/s1.
What are the key properties of 7-fluoro-6-[4-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?
7-fluoro-6-[4-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one has a molecular weight of 641.55 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-[4-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one is sourced from PubChem (CID 170337173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).