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

C26H21F9N6O3 — CID 176687880

IUPAC6-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-2-[(2R,4S)-5-(difluoromethoxy)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one
SMILESCC(F)(F)c1cnc(-c2cc3ccn(C[C@H](F)C[C@@H](COC(F)F)Nc4cn[nH]c(=O)c4C(F)(F)F)c(=O)c3cc2F)nc1
InChIInChI=1S/C26H21F9N6O3/c1-25(31,32)13-7-36-21(37-8-13)17-4-12-2-3-41(23(43)16(12)6-18(17)28)10-14(27)5-15(11-44-24(29)30)39-19-9-38-40-22(42)20(19)26(33,34)35/h2-4,6-9,14-15,24H,5,10-11H2,1H3,(H2,39,40,42)/t14-,15+/m1/s1
InChIKeyDHARSFYYFGYGJA-CABCVRRESA-N
MW636.48 g/mol
LogP5.26
Rot. Bonds11

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

6-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-2-[(2R,4S)-5-(difluoromethoxy)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one (PubChem CID 176687880) has the molecular formula C26H21F9N6O3 and a molecular weight of 636.48 g/mol. Its IUPAC name is 6-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-2-[(2R,4S)-5-(difluoromethoxy)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one.

Molecular Properties

Compound Name6-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-2-[(2R,4S)-5-(difluoromethoxy)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one
PubChem CID176687880
Molecular FormulaC26H21F9N6O3
Molecular Weight636.48 g/mol
Exact Mass636.15
IUPAC Name6-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-2-[(2R,4S)-5-(difluoromethoxy)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one
SMILESCC(F)(F)c1cnc(-c2cc3ccn(C[C@H](F)C[C@@H](COC(F)F)Nc4cn[nH]c(=O)c4C(F)(F)F)c(=O)c3cc2F)nc1
InChIInChI=1S/C26H21F9N6O3/c1-25(31,32)13-7-36-21(37-8-13)17-4-12-2-3-41(23(43)16(12)6-18(17)28)10-14(27)5-15(11-44-24(29)30)39-19-9-38-40-22(42)20(19)26(33,34)35/h2-4,6-9,14-15,24H,5,10-11H2,1H3,(H2,39,40,42)/t14-,15+/m1/s1
InChIKeyDHARSFYYFGYGJA-CABCVRRESA-N
XLogP5.26
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.48
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-2-[(2R,4S)-5-(difluoromethoxy)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one?
The IUPAC name of 6-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-2-[(2R,4S)-5-(difluoromethoxy)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one (CID 176687880) is 6-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-2-[(2R,4S)-5-(difluoromethoxy)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one.
What is the SMILES notation for 6-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-2-[(2R,4S)-5-(difluoromethoxy)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one?
The canonical SMILES for 6-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-2-[(2R,4S)-5-(difluoromethoxy)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one is CC(F)(F)c1cnc(-c2cc3ccn(C[C@H](F)C[C@@H](COC(F)F)Nc4cn[nH]c(=O)c4C(F)(F)F)c(=O)c3cc2F)nc1.
What is the InChIKey of 6-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-2-[(2R,4S)-5-(difluoromethoxy)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one?
The InChIKey is DHARSFYYFGYGJA-CABCVRRESA-N. The full InChI is InChI=1S/C26H21F9N6O3/c1-25(31,32)13-7-36-21(37-8-13)17-4-12-2-3-41(23(43)16(12)6-18(17)28)10-14(27)5-15(11-44-24(29)30)39-19-9-38-40-22(42)20(19)26(33,34)35/h2-4,6-9,14-15,24H,5,10-11H2,1H3,(H2,39,40,42)/t14-,15+/m1/s1.
What are the key properties of 6-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-2-[(2R,4S)-5-(difluoromethoxy)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one?
6-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-2-[(2R,4S)-5-(difluoromethoxy)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one has a molecular weight of 636.48 g/mol, XLogP of 5.26, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-2-[(2R,4S)-5-(difluoromethoxy)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one is sourced from PubChem (CID 176687880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).