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

C25H21F7N6O2 — CID 176649735

IUPAC6-[5-(1,2-difluoroethyl)pyrimidin-2-yl]-7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
SMILESC[C@@H](C[C@H](F)Cn1ccc2cc(-c3ncc(C(F)CF)cn3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C25H21F7N6O2/c1-12(36-20-10-35-37-23(39)21(20)25(30,31)32)4-15(27)11-38-3-2-13-5-17(18(28)6-16(13)24(38)40)22-33-8-14(9-34-22)19(29)7-26/h2-3,5-6,8-10,12,15,19H,4,7,11H2,1H3,(H2,36,37,39)/t12-,15-,19?/m0/s1
InChIKeyGDDLXCDHIYRJMR-OKNGLOLHSA-N
MW570.47 g/mol
LogP4.91
Rot. Bonds9

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

6-[5-(1,2-difluoroethyl)pyrimidin-2-yl]-7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one (PubChem CID 176649735) has the molecular formula C25H21F7N6O2 and a molecular weight of 570.47 g/mol. Its IUPAC name is 6-[5-(1,2-difluoroethyl)pyrimidin-2-yl]-7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one.

Molecular Properties

Compound Name6-[5-(1,2-difluoroethyl)pyrimidin-2-yl]-7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
PubChem CID176649735
Molecular FormulaC25H21F7N6O2
Molecular Weight570.47 g/mol
Exact Mass570.16
IUPAC Name6-[5-(1,2-difluoroethyl)pyrimidin-2-yl]-7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
SMILESC[C@@H](C[C@H](F)Cn1ccc2cc(-c3ncc(C(F)CF)cn3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C25H21F7N6O2/c1-12(36-20-10-35-37-23(39)21(20)25(30,31)32)4-15(27)11-38-3-2-13-5-17(18(28)6-16(13)24(38)40)22-33-8-14(9-34-22)19(29)7-26/h2-3,5-6,8-10,12,15,19H,4,7,11H2,1H3,(H2,36,37,39)/t12-,15-,19?/m0/s1
InChIKeyGDDLXCDHIYRJMR-OKNGLOLHSA-N
XLogP4.91
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.47
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[5-(1,2-difluoroethyl)pyrimidin-2-yl]-7-fluoro-2-[(2S,4S)-2-fluoro-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 6-[5-(1,2-difluoroethyl)pyrimidin-2-yl]-7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?
The IUPAC name of 6-[5-(1,2-difluoroethyl)pyrimidin-2-yl]-7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one (CID 176649735) is 6-[5-(1,2-difluoroethyl)pyrimidin-2-yl]-7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one.
What is the SMILES notation for 6-[5-(1,2-difluoroethyl)pyrimidin-2-yl]-7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?
The canonical SMILES for 6-[5-(1,2-difluoroethyl)pyrimidin-2-yl]-7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one is C[C@@H](C[C@H](F)Cn1ccc2cc(-c3ncc(C(F)CF)cn3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 6-[5-(1,2-difluoroethyl)pyrimidin-2-yl]-7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?
The InChIKey is GDDLXCDHIYRJMR-OKNGLOLHSA-N. The full InChI is InChI=1S/C25H21F7N6O2/c1-12(36-20-10-35-37-23(39)21(20)25(30,31)32)4-15(27)11-38-3-2-13-5-17(18(28)6-16(13)24(38)40)22-33-8-14(9-34-22)19(29)7-26/h2-3,5-6,8-10,12,15,19H,4,7,11H2,1H3,(H2,36,37,39)/t12-,15-,19?/m0/s1.
What are the key properties of 6-[5-(1,2-difluoroethyl)pyrimidin-2-yl]-7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?
6-[5-(1,2-difluoroethyl)pyrimidin-2-yl]-7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one has a molecular weight of 570.47 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(1,2-difluoroethyl)pyrimidin-2-yl]-7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one is sourced from PubChem (CID 176649735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).