6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one

C26H24F8N6O3 — CID 169118864

IUPAC6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESNc1cn[nH]c(=O)c1C(F)(F)F.Nc1nc(-c2cc3ccn(CCCCCOC(F)F)c(=O)c3cc2F)ccc1C(F)F
InChIInChI=1S/C21H20F5N3O2.C5H4F3N3O/c22-16-11-14-12(10-15(16)17-5-4-13(18(23)24)19(27)28-17)6-8-29(20(14)30)7-2-1-3-9-31-21(25)26;6-5(7,8)3-2(9)1-10-11-4(3)12/h4-6,8,10-11,18,21H,1-3,7,9H2,(H2,27,28);1H,(H3,9,11,12)
InChIKeyAPKVBZGTNJWKIK-UHFFFAOYSA-N
MW620.50 g/mol
LogP5.50
Rot. Bonds9

About 6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one

6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 169118864) has the molecular formula C26H24F8N6O3 and a molecular weight of 620.50 g/mol. Its IUPAC name is 6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID169118864
Molecular FormulaC26H24F8N6O3
Molecular Weight620.50 g/mol
Exact Mass620.18
IUPAC Name6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESNc1cn[nH]c(=O)c1C(F)(F)F.Nc1nc(-c2cc3ccn(CCCCCOC(F)F)c(=O)c3cc2F)ccc1C(F)F
InChIInChI=1S/C21H20F5N3O2.C5H4F3N3O/c22-16-11-14-12(10-15(16)17-5-4-13(18(23)24)19(27)28-17)6-8-29(20(14)30)7-2-1-3-9-31-21(25)26;6-5(7,8)3-2(9)1-10-11-4(3)12/h4-6,8,10-11,18,21H,1-3,7,9H2,(H2,27,28);1H,(H3,9,11,12)
InChIKeyAPKVBZGTNJWKIK-UHFFFAOYSA-N
XLogP5.50
TPSA141.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.50
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoroisoquinolin-1-one
CID 170052663
6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one
CID 170052702
2-[[3-(5,6-Diamino-2-pyridinyl)-4-fluorophenyl]methyl]phthalazin-1-one
CID 132261083
4-[[3-[4-(5,6-diamino-2-pyridinyl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one
CID 134268419
1-ethyl-3-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]urea
CID 160605274
3-methanimidoyl-2-N,6-N-dimethylpyridine-2,6-diamine;2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetaldehyde
CID 162363939
4-[[3-[4-[5-(methylamino)-6-(methylideneamino)-2-pyridinyl]piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one
CID 163956110
5-[2-[3-[4-[6-amino-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one
CID 165392564
4-[4-oxo-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butyl]-2H-phthalazin-1-one
CID 168994463
4-[5-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]-2H-phthalazin-1-one
CID 168994533
4-[4-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]-2H-phthalazin-1-one
CID 168994564
6-(6-amino-5-methoxypyrazin-2-yl)-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 169118132

Frequently Asked Questions

What is the IUPAC name of 6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 169118864) is 6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is Nc1cn[nH]c(=O)c1C(F)(F)F.Nc1nc(-c2cc3ccn(CCCCCOC(F)F)c(=O)c3cc2F)ccc1C(F)F.
What is the InChIKey of 6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is APKVBZGTNJWKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F5N3O2.C5H4F3N3O/c22-16-11-14-12(10-15(16)17-5-4-13(18(23)24)19(27)28-17)6-8-29(20(14)30)7-2-1-3-9-31-21(25)26;6-5(7,8)3-2(9)1-10-11-4(3)12/h4-6,8,10-11,18,21H,1-3,7,9H2,(H2,27,28);1H,(H3,9,11,12).
What are the key properties of 6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 620.50 g/mol, XLogP of 5.50, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 169118864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).