6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one

C24H19F8N7O2 — CID 176650046

IUPAC6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-[(2R,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)F)c(N)n3)c(F)c(F)c2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C24H19F8N7O2/c1-9(36-14-7-35-38-22(40)16(14)24(30,31)32)4-11(25)8-39-3-2-10-5-12(17(26)18(27)15(10)23(39)41)21-34-6-13(19(28)29)20(33)37-21/h2-3,5-7,9,11,19H,4,8H2,1H3,(H2,33,34,37)(H2,36,38,40)/t9-,11+/m0/s1
InChIKeyZZTSNKJFIJYYMD-GXSJLCMTSA-N
MW589.45 g/mol
LogP4.59
Rot. Bonds8

About 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one

6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one (PubChem CID 176650046) has the molecular formula C24H19F8N7O2 and a molecular weight of 589.45 g/mol. Its IUPAC name is 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one.

Molecular Properties

Compound Name6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
PubChem CID176650046
Molecular FormulaC24H19F8N7O2
Molecular Weight589.45 g/mol
Exact Mass589.15
IUPAC Name6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-[(2R,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)F)c(N)n3)c(F)c(F)c2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C24H19F8N7O2/c1-9(36-14-7-35-38-22(40)16(14)24(30,31)32)4-11(25)8-39-3-2-10-5-12(17(26)18(27)15(10)23(39)41)21-34-6-13(19(28)29)20(33)37-21/h2-3,5-7,9,11,19H,4,8H2,1H3,(H2,33,34,37)(H2,36,38,40)/t9-,11+/m0/s1
InChIKeyZZTSNKJFIJYYMD-GXSJLCMTSA-N
XLogP4.59
TPSA131.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.45
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-[(2R,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-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?
The IUPAC name of 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one (CID 176650046) is 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one.
What is the SMILES notation for 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?
The canonical SMILES for 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-[(2R,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)F)c(N)n3)c(F)c(F)c2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?
The InChIKey is ZZTSNKJFIJYYMD-GXSJLCMTSA-N. The full InChI is InChI=1S/C24H19F8N7O2/c1-9(36-14-7-35-38-22(40)16(14)24(30,31)32)4-11(25)8-39-3-2-10-5-12(17(26)18(27)15(10)23(39)41)21-34-6-13(19(28)29)20(33)37-21/h2-3,5-7,9,11,19H,4,8H2,1H3,(H2,33,34,37)(H2,36,38,40)/t9-,11+/m0/s1.
What are the key properties of 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?
6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one has a molecular weight of 589.45 g/mol, XLogP of 4.59, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one is sourced from PubChem (CID 176650046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).