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

C25H21F7N6O3 — CID 176650034

IUPAC6-[5-[(1R)-2,2-difluoro-1-hydroxyethyl]pyrimidin-2-yl]-7-fluoro-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@@H](O)C(F)F)cn3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C25H21F7N6O3/c1-11(36-18-9-35-37-23(40)19(18)25(30,31)32)4-14(26)10-38-3-2-12-5-16(17(27)6-15(12)24(38)41)22-33-7-13(8-34-22)20(39)21(28)29/h2-3,5-9,11,14,20-21,39H,4,10H2,1H3,(H2,36,37,40)/t11-,14+,20+/m0/s1
InChIKeyDBNBUUUYCIBKAJ-GZNWPSJOSA-N
MW586.47 g/mol
LogP4.23
Rot. Bonds9

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

6-[5-[(1R)-2,2-difluoro-1-hydroxyethyl]pyrimidin-2-yl]-7-fluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one (PubChem CID 176650034) has the molecular formula C25H21F7N6O3 and a molecular weight of 586.47 g/mol. Its IUPAC name is 6-[5-[(1R)-2,2-difluoro-1-hydroxyethyl]pyrimidin-2-yl]-7-fluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one.

Molecular Properties

Compound Name6-[5-[(1R)-2,2-difluoro-1-hydroxyethyl]pyrimidin-2-yl]-7-fluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
PubChem CID176650034
Molecular FormulaC25H21F7N6O3
Molecular Weight586.47 g/mol
Exact Mass586.16
IUPAC Name6-[5-[(1R)-2,2-difluoro-1-hydroxyethyl]pyrimidin-2-yl]-7-fluoro-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@@H](O)C(F)F)cn3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C25H21F7N6O3/c1-11(36-18-9-35-37-23(40)19(18)25(30,31)32)4-14(26)10-38-3-2-12-5-16(17(27)6-15(12)24(38)41)22-33-7-13(8-34-22)20(39)21(28)29/h2-3,5-9,11,14,20-21,39H,4,10H2,1H3,(H2,36,37,40)/t11-,14+,20+/m0/s1
InChIKeyDBNBUUUYCIBKAJ-GZNWPSJOSA-N
XLogP4.23
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.47
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[5-[(1R)-2,2-difluoro-1-hydroxyethyl]pyrimidin-2-yl]-7-fluoro-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-[5-[(1R)-2,2-difluoro-1-hydroxyethyl]pyrimidin-2-yl]-7-fluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?
The IUPAC name of 6-[5-[(1R)-2,2-difluoro-1-hydroxyethyl]pyrimidin-2-yl]-7-fluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one (CID 176650034) is 6-[5-[(1R)-2,2-difluoro-1-hydroxyethyl]pyrimidin-2-yl]-7-fluoro-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-[5-[(1R)-2,2-difluoro-1-hydroxyethyl]pyrimidin-2-yl]-7-fluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?
The canonical SMILES for 6-[5-[(1R)-2,2-difluoro-1-hydroxyethyl]pyrimidin-2-yl]-7-fluoro-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@@H](O)C(F)F)cn3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 6-[5-[(1R)-2,2-difluoro-1-hydroxyethyl]pyrimidin-2-yl]-7-fluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?
The InChIKey is DBNBUUUYCIBKAJ-GZNWPSJOSA-N. The full InChI is InChI=1S/C25H21F7N6O3/c1-11(36-18-9-35-37-23(40)19(18)25(30,31)32)4-14(26)10-38-3-2-12-5-16(17(27)6-15(12)24(38)41)22-33-7-13(8-34-22)20(39)21(28)29/h2-3,5-9,11,14,20-21,39H,4,10H2,1H3,(H2,36,37,40)/t11-,14+,20+/m0/s1.
What are the key properties of 6-[5-[(1R)-2,2-difluoro-1-hydroxyethyl]pyrimidin-2-yl]-7-fluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?
6-[5-[(1R)-2,2-difluoro-1-hydroxyethyl]pyrimidin-2-yl]-7-fluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one has a molecular weight of 586.47 g/mol, XLogP of 4.23, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(1R)-2,2-difluoro-1-hydroxyethyl]pyrimidin-2-yl]-7-fluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one is sourced from PubChem (CID 176650034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).