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

C25H20F7N7O2 — CID 169119246

IUPAC7-fluoro-2-[2-[(2R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pyrrolidin-2-yl]ethyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
SMILESO=c1[nH]ncc(N[C@H]2CCN[C@@H]2CCn2ccc3cc(-c4ncc(C(F)(F)F)cn4)c(F)cc3c2=O)c1C(F)(F)F
InChIInChI=1S/C25H20F7N7O2/c26-16-8-14-12(7-15(16)21-34-9-13(10-35-21)24(27,28)29)2-5-39(23(14)41)6-3-17-18(1-4-33-17)37-19-11-36-38-22(40)20(19)25(30,31)32/h2,5,7-11,17-18,33H,1,3-4,6H2,(H2,37,38,40)/t17-,18+/m1/s1
InChIKeyQGMAFDQSOGQZFK-MSOLQXFVSA-N
MW583.47 g/mol
LogP3.95
Rot. Bonds6

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

7-fluoro-2-[2-[(2R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pyrrolidin-2-yl]ethyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one (PubChem CID 169119246) has the molecular formula C25H20F7N7O2 and a molecular weight of 583.47 g/mol. Its IUPAC name is 7-fluoro-2-[2-[(2R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pyrrolidin-2-yl]ethyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one.

Molecular Properties

Compound Name7-fluoro-2-[2-[(2R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pyrrolidin-2-yl]ethyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
PubChem CID169119246
Molecular FormulaC25H20F7N7O2
Molecular Weight583.47 g/mol
Exact Mass583.16
IUPAC Name7-fluoro-2-[2-[(2R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pyrrolidin-2-yl]ethyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
SMILESO=c1[nH]ncc(N[C@H]2CCN[C@@H]2CCn2ccc3cc(-c4ncc(C(F)(F)F)cn4)c(F)cc3c2=O)c1C(F)(F)F
InChIInChI=1S/C25H20F7N7O2/c26-16-8-14-12(7-15(16)21-34-9-13(10-35-21)24(27,28)29)2-5-39(23(14)41)6-3-17-18(1-4-33-17)37-19-11-36-38-22(40)20(19)25(30,31)32/h2,5,7-11,17-18,33H,1,3-4,6H2,(H2,37,38,40)/t17-,18+/m1/s1
InChIKeyQGMAFDQSOGQZFK-MSOLQXFVSA-N
XLogP3.95
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.47
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

(2R)-5-[7-fluoro-1-oxo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-2-yl]-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentanenitrile
CID 169119085
7-fluoro-2-(2-pyrrolidin-2-ylethyl)-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
CID 169118474
6-(5-cyclopropylpyrimidin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one
CID 170051075
6-fluoro-3-[2-[(1R,2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one
CID 169118830
7-fluoro-2-[3-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrazolidin-1-yl]propyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
CID 169119416
7-fluoro-6-[5-(2-hydroxyethoxy)pyrimidin-2-yl]-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one
CID 169118385
7-fluoro-2-[(4R)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
CID 169118367
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-(2-cyclobutylethyl)-7-fluoroisoquinolin-1-one
CID 169118761
2-[(2S,4S)-5-(difluoromethoxy)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
CID 176688103
7-fluoro-2-propyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
CID 169118966
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-hex-5-ynyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
CID 169118785
7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)isoquinolin-1-one
CID 169118748

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-[2-[(2R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pyrrolidin-2-yl]ethyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The IUPAC name of 7-fluoro-2-[2-[(2R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pyrrolidin-2-yl]ethyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one (CID 169119246) is 7-fluoro-2-[2-[(2R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pyrrolidin-2-yl]ethyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one.
What is the SMILES notation for 7-fluoro-2-[2-[(2R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pyrrolidin-2-yl]ethyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The canonical SMILES for 7-fluoro-2-[2-[(2R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pyrrolidin-2-yl]ethyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one is O=c1[nH]ncc(N[C@H]2CCN[C@@H]2CCn2ccc3cc(-c4ncc(C(F)(F)F)cn4)c(F)cc3c2=O)c1C(F)(F)F.
What is the InChIKey of 7-fluoro-2-[2-[(2R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pyrrolidin-2-yl]ethyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The InChIKey is QGMAFDQSOGQZFK-MSOLQXFVSA-N. The full InChI is InChI=1S/C25H20F7N7O2/c26-16-8-14-12(7-15(16)21-34-9-13(10-35-21)24(27,28)29)2-5-39(23(14)41)6-3-17-18(1-4-33-17)37-19-11-36-38-22(40)20(19)25(30,31)32/h2,5,7-11,17-18,33H,1,3-4,6H2,(H2,37,38,40)/t17-,18+/m1/s1.
What are the key properties of 7-fluoro-2-[2-[(2R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pyrrolidin-2-yl]ethyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
7-fluoro-2-[2-[(2R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pyrrolidin-2-yl]ethyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one has a molecular weight of 583.47 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-[2-[(2R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pyrrolidin-2-yl]ethyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one is sourced from PubChem (CID 169119246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).