2-amino-6-[2-[5-(difluoromethoxy)pentyl]-7-fluoro-1-oxoisoquinolin-6-yl]pyridine-3-carbonitrile;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one

C26H23F6N7O3 — CID 169118604

IUPAC2-amino-6-[2-[5-(difluoromethoxy)pentyl]-7-fluoro-1-oxoisoquinolin-6-yl]pyridine-3-carbonitrile;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESN#Cc1ccc(-c2cc3ccn(CCCCCOC(F)F)c(=O)c3cc2F)nc1N.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C21H19F3N4O2.C5H4F3N3O/c22-17-11-15-13(10-16(17)18-5-4-14(12-25)19(26)27-18)6-8-28(20(15)29)7-2-1-3-9-30-21(23)24;6-5(7,8)3-2(9)1-10-11-4(3)12/h4-6,8,10-11,21H,1-3,7,9H2,(H2,26,27);1H,(H3,9,11,12)
InChIKeyPKXRGWJPSLXNQM-UHFFFAOYSA-N
MW595.50 g/mol
LogP4.44
Rot. Bonds8

About 2-amino-6-[2-[5-(difluoromethoxy)pentyl]-7-fluoro-1-oxoisoquinolin-6-yl]pyridine-3-carbonitrile;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one

2-amino-6-[2-[5-(difluoromethoxy)pentyl]-7-fluoro-1-oxoisoquinolin-6-yl]pyridine-3-carbonitrile;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 169118604) has the molecular formula C26H23F6N7O3 and a molecular weight of 595.50 g/mol. Its IUPAC name is 2-amino-6-[2-[5-(difluoromethoxy)pentyl]-7-fluoro-1-oxoisoquinolin-6-yl]pyridine-3-carbonitrile;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name2-amino-6-[2-[5-(difluoromethoxy)pentyl]-7-fluoro-1-oxoisoquinolin-6-yl]pyridine-3-carbonitrile;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID169118604
Molecular FormulaC26H23F6N7O3
Molecular Weight595.50 g/mol
Exact Mass595.18
IUPAC Name2-amino-6-[2-[5-(difluoromethoxy)pentyl]-7-fluoro-1-oxoisoquinolin-6-yl]pyridine-3-carbonitrile;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESN#Cc1ccc(-c2cc3ccn(CCCCCOC(F)F)c(=O)c3cc2F)nc1N.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C21H19F3N4O2.C5H4F3N3O/c22-17-11-15-13(10-16(17)18-5-4-14(12-25)19(26)27-18)6-8-28(20(15)29)7-2-1-3-9-30-21(23)24;6-5(7,8)3-2(9)1-10-11-4(3)12/h4-6,8,10-11,21H,1-3,7,9H2,(H2,26,27);1H,(H3,9,11,12)
InChIKeyPKXRGWJPSLXNQM-UHFFFAOYSA-N
XLogP4.44
TPSA165.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.50
LogP ≤ 54.44
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-amino-6-[2-[5-(difluoromethoxy)pentyl]-7-fluoro-1-oxoisoquinolin-6-yl]pyridine-3-carbonitrile;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 2-amino-6-[2-[5-(difluoromethoxy)pentyl]-7-fluoro-1-oxoisoquinolin-6-yl]pyridine-3-carbonitrile;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 169118604) is 2-amino-6-[2-[5-(difluoromethoxy)pentyl]-7-fluoro-1-oxoisoquinolin-6-yl]pyridine-3-carbonitrile;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 2-amino-6-[2-[5-(difluoromethoxy)pentyl]-7-fluoro-1-oxoisoquinolin-6-yl]pyridine-3-carbonitrile;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 2-amino-6-[2-[5-(difluoromethoxy)pentyl]-7-fluoro-1-oxoisoquinolin-6-yl]pyridine-3-carbonitrile;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is N#Cc1ccc(-c2cc3ccn(CCCCCOC(F)F)c(=O)c3cc2F)nc1N.Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 2-amino-6-[2-[5-(difluoromethoxy)pentyl]-7-fluoro-1-oxoisoquinolin-6-yl]pyridine-3-carbonitrile;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is PKXRGWJPSLXNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2.C5H4F3N3O/c22-17-11-15-13(10-16(17)18-5-4-14(12-25)19(26)27-18)6-8-28(20(15)29)7-2-1-3-9-30-21(23)24;6-5(7,8)3-2(9)1-10-11-4(3)12/h4-6,8,10-11,21H,1-3,7,9H2,(H2,26,27);1H,(H3,9,11,12).
What are the key properties of 2-amino-6-[2-[5-(difluoromethoxy)pentyl]-7-fluoro-1-oxoisoquinolin-6-yl]pyridine-3-carbonitrile;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
2-amino-6-[2-[5-(difluoromethoxy)pentyl]-7-fluoro-1-oxoisoquinolin-6-yl]pyridine-3-carbonitrile;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 595.50 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[2-[5-(difluoromethoxy)pentyl]-7-fluoro-1-oxoisoquinolin-6-yl]pyridine-3-carbonitrile;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 169118604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).