2-[5-(difluoromethoxy)pentyl]-7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]isoquinolin-1-one;fluoromethane;4-hydroxy-5-(trifluoromethyl)-1H-pyridazin-6-one

C28H30F7N5O5 — CID 176687819

IUPAC2-[5-(difluoromethoxy)pentyl]-7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]isoquinolin-1-one;fluoromethane;4-hydroxy-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCC(C)(O)c1cnc(-c2cc3ccn(CCCCCOC(F)F)c(=O)c3cc2F)nc1.CF.O=c1[nH]ncc(O)c1C(F)(F)F
InChIInChI=1S/C22H24F3N3O3.C5H3F3N2O2.CH3F/c1-22(2,30)15-12-26-19(27-13-15)17-10-14-6-8-28(20(29)16(14)11-18(17)23)7-4-3-5-9-31-21(24)25;6-5(7,8)3-2(11)1-9-10-4(3)12;1-2/h6,8,10-13,21,30H,3-5,7,9H2,1-2H3;1H,(H2,10,11,12);1H3
InChIKeyAKIDCZVBWXBBEF-UHFFFAOYSA-N
MW649.56 g/mol
LogP5.31
Rot. Bonds9

About 2-[5-(difluoromethoxy)pentyl]-7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]isoquinolin-1-one;fluoromethane;4-hydroxy-5-(trifluoromethyl)-1H-pyridazin-6-one

2-[5-(difluoromethoxy)pentyl]-7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]isoquinolin-1-one;fluoromethane;4-hydroxy-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 176687819) has the molecular formula C28H30F7N5O5 and a molecular weight of 649.56 g/mol. Its IUPAC name is 2-[5-(difluoromethoxy)pentyl]-7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]isoquinolin-1-one;fluoromethane;4-hydroxy-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name2-[5-(difluoromethoxy)pentyl]-7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]isoquinolin-1-one;fluoromethane;4-hydroxy-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID176687819
Molecular FormulaC28H30F7N5O5
Molecular Weight649.56 g/mol
Exact Mass649.21
IUPAC Name2-[5-(difluoromethoxy)pentyl]-7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]isoquinolin-1-one;fluoromethane;4-hydroxy-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCC(C)(O)c1cnc(-c2cc3ccn(CCCCCOC(F)F)c(=O)c3cc2F)nc1.CF.O=c1[nH]ncc(O)c1C(F)(F)F
InChIInChI=1S/C22H24F3N3O3.C5H3F3N2O2.CH3F/c1-22(2,30)15-12-26-19(27-13-15)17-10-14-6-8-28(20(29)16(14)11-18(17)23)7-4-3-5-9-31-21(24)25;6-5(7,8)3-2(11)1-9-10-4(3)12;1-2/h6,8,10-13,21,30H,3-5,7,9H2,1-2H3;1H,(H2,10,11,12);1H3
InChIKeyAKIDCZVBWXBBEF-UHFFFAOYSA-N
XLogP5.31
TPSA143.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.56
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(difluoromethoxy)pentyl]-7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]isoquinolin-1-one;fluoromethane;4-hydroxy-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 2-[5-(difluoromethoxy)pentyl]-7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]isoquinolin-1-one;fluoromethane;4-hydroxy-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 176687819) is 2-[5-(difluoromethoxy)pentyl]-7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]isoquinolin-1-one;fluoromethane;4-hydroxy-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 2-[5-(difluoromethoxy)pentyl]-7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]isoquinolin-1-one;fluoromethane;4-hydroxy-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 2-[5-(difluoromethoxy)pentyl]-7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]isoquinolin-1-one;fluoromethane;4-hydroxy-5-(trifluoromethyl)-1H-pyridazin-6-one is CC(C)(O)c1cnc(-c2cc3ccn(CCCCCOC(F)F)c(=O)c3cc2F)nc1.CF.O=c1[nH]ncc(O)c1C(F)(F)F.
What is the InChIKey of 2-[5-(difluoromethoxy)pentyl]-7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]isoquinolin-1-one;fluoromethane;4-hydroxy-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is AKIDCZVBWXBBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O3.C5H3F3N2O2.CH3F/c1-22(2,30)15-12-26-19(27-13-15)17-10-14-6-8-28(20(29)16(14)11-18(17)23)7-4-3-5-9-31-21(24)25;6-5(7,8)3-2(11)1-9-10-4(3)12;1-2/h6,8,10-13,21,30H,3-5,7,9H2,1-2H3;1H,(H2,10,11,12);1H3.
What are the key properties of 2-[5-(difluoromethoxy)pentyl]-7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]isoquinolin-1-one;fluoromethane;4-hydroxy-5-(trifluoromethyl)-1H-pyridazin-6-one?
2-[5-(difluoromethoxy)pentyl]-7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]isoquinolin-1-one;fluoromethane;4-hydroxy-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 649.56 g/mol, XLogP of 5.31, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(difluoromethoxy)pentyl]-7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]isoquinolin-1-one;fluoromethane;4-hydroxy-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 176687819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).