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

C26H22F8N6O3 — CID 176650055

IUPAC7-fluoro-2-[(2R,4R)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrimidin-2-yl]isoquinolin-1-one
SMILESC[C@H](C[C@@H](F)Cn1ccc2cc(-c3ncc([C@](C)(O)C(F)(F)F)cn3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C26H22F8N6O3/c1-12(38-19-10-37-39-22(41)20(19)25(29,30)31)5-15(27)11-40-4-3-13-6-17(18(28)7-16(13)23(40)42)21-35-8-14(9-36-21)24(2,43)26(32,33)34/h3-4,6-10,12,15,43H,5,11H2,1-2H3,(H2,38,39,41)/t12-,15-,24+/m1/s1
InChIKeyHIPKFSPUYBRCQN-VQGQKXPLSA-N
MW618.49 g/mol
LogP4.70
Rot. Bonds8

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

7-fluoro-2-[(2R,4R)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrimidin-2-yl]isoquinolin-1-one (PubChem CID 176650055) has the molecular formula C26H22F8N6O3 and a molecular weight of 618.49 g/mol. Its IUPAC name is 7-fluoro-2-[(2R,4R)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrimidin-2-yl]isoquinolin-1-one.

Molecular Properties

Compound Name7-fluoro-2-[(2R,4R)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrimidin-2-yl]isoquinolin-1-one
PubChem CID176650055
Molecular FormulaC26H22F8N6O3
Molecular Weight618.49 g/mol
Exact Mass618.16
IUPAC Name7-fluoro-2-[(2R,4R)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrimidin-2-yl]isoquinolin-1-one
SMILESC[C@H](C[C@@H](F)Cn1ccc2cc(-c3ncc([C@](C)(O)C(F)(F)F)cn3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C26H22F8N6O3/c1-12(38-19-10-37-39-22(41)20(19)25(29,30)31)5-15(27)11-40-4-3-13-6-17(18(28)7-16(13)23(40)42)21-35-8-14(9-36-21)24(2,43)26(32,33)34/h3-4,6-10,12,15,43H,5,11H2,1-2H3,(H2,38,39,41)/t12-,15-,24+/m1/s1
InChIKeyHIPKFSPUYBRCQN-VQGQKXPLSA-N
XLogP4.70
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.49
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-[(2R,4R)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrimidin-2-yl]isoquinolin-1-one?
The IUPAC name of 7-fluoro-2-[(2R,4R)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrimidin-2-yl]isoquinolin-1-one (CID 176650055) is 7-fluoro-2-[(2R,4R)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrimidin-2-yl]isoquinolin-1-one.
What is the SMILES notation for 7-fluoro-2-[(2R,4R)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrimidin-2-yl]isoquinolin-1-one?
The canonical SMILES for 7-fluoro-2-[(2R,4R)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrimidin-2-yl]isoquinolin-1-one is C[C@H](C[C@@H](F)Cn1ccc2cc(-c3ncc([C@](C)(O)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-[(2R,4R)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrimidin-2-yl]isoquinolin-1-one?
The InChIKey is HIPKFSPUYBRCQN-VQGQKXPLSA-N. The full InChI is InChI=1S/C26H22F8N6O3/c1-12(38-19-10-37-39-22(41)20(19)25(29,30)31)5-15(27)11-40-4-3-13-6-17(18(28)7-16(13)23(40)42)21-35-8-14(9-36-21)24(2,43)26(32,33)34/h3-4,6-10,12,15,43H,5,11H2,1-2H3,(H2,38,39,41)/t12-,15-,24+/m1/s1.
What are the key properties of 7-fluoro-2-[(2R,4R)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrimidin-2-yl]isoquinolin-1-one?
7-fluoro-2-[(2R,4R)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrimidin-2-yl]isoquinolin-1-one has a molecular weight of 618.49 g/mol, XLogP of 4.70, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-[(2R,4R)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrimidin-2-yl]isoquinolin-1-one is sourced from PubChem (CID 176650055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).