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

C26H21F6N7O3 — CID 170337082

IUPAC2-amino-6-[2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-1-oxoisoquinolin-6-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(-c2cc3ccn(CCCC(COC(F)F)Nc4cn[nH]c(=O)c4C(F)(F)F)c(=O)c3cc2F)nc1N
InChIInChI=1S/C26H21F6N7O3/c27-18-9-16-13(8-17(18)19-4-3-14(10-33)22(34)37-19)5-7-39(24(16)41)6-1-2-15(12-42-25(28)29)36-20-11-35-38-23(40)21(20)26(30,31)32/h3-5,7-9,11,15,25H,1-2,6,12H2,(H2,34,37)(H2,36,38,40)
InChIKeyLFZUXGSNZXIANH-UHFFFAOYSA-N
MW593.49 g/mol
LogP4.26
Rot. Bonds10

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

2-amino-6-[2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-1-oxoisoquinolin-6-yl]pyridine-3-carbonitrile (PubChem CID 170337082) has the molecular formula C26H21F6N7O3 and a molecular weight of 593.49 g/mol. Its IUPAC name is 2-amino-6-[2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-1-oxoisoquinolin-6-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-[2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-1-oxoisoquinolin-6-yl]pyridine-3-carbonitrile
PubChem CID170337082
Molecular FormulaC26H21F6N7O3
Molecular Weight593.49 g/mol
Exact Mass593.16
IUPAC Name2-amino-6-[2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-1-oxoisoquinolin-6-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(-c2cc3ccn(CCCC(COC(F)F)Nc4cn[nH]c(=O)c4C(F)(F)F)c(=O)c3cc2F)nc1N
InChIInChI=1S/C26H21F6N7O3/c27-18-9-16-13(8-17(18)19-4-3-14(10-33)22(34)37-19)5-7-39(24(16)41)6-1-2-15(12-42-25(28)29)36-20-11-35-38-23(40)21(20)26(30,31)32/h3-5,7-9,11,15,25H,1-2,6,12H2,(H2,34,37)(H2,36,38,40)
InChIKeyLFZUXGSNZXIANH-UHFFFAOYSA-N
XLogP4.26
TPSA151.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.49
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-amino-6-[2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-1-oxoisoquinolin-6-yl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-1-oxoisoquinolin-6-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-6-[2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-1-oxoisoquinolin-6-yl]pyridine-3-carbonitrile (CID 170337082) is 2-amino-6-[2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-1-oxoisoquinolin-6-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-6-[2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-1-oxoisoquinolin-6-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-6-[2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-1-oxoisoquinolin-6-yl]pyridine-3-carbonitrile is N#Cc1ccc(-c2cc3ccn(CCCC(COC(F)F)Nc4cn[nH]c(=O)c4C(F)(F)F)c(=O)c3cc2F)nc1N.
What is the InChIKey of 2-amino-6-[2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-1-oxoisoquinolin-6-yl]pyridine-3-carbonitrile?
The InChIKey is LFZUXGSNZXIANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F6N7O3/c27-18-9-16-13(8-17(18)19-4-3-14(10-33)22(34)37-19)5-7-39(24(16)41)6-1-2-15(12-42-25(28)29)36-20-11-35-38-23(40)21(20)26(30,31)32/h3-5,7-9,11,15,25H,1-2,6,12H2,(H2,34,37)(H2,36,38,40).
What are the key properties of 2-amino-6-[2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-1-oxoisoquinolin-6-yl]pyridine-3-carbonitrile?
2-amino-6-[2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-1-oxoisoquinolin-6-yl]pyridine-3-carbonitrile has a molecular weight of 593.49 g/mol, XLogP of 4.26, 10 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)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-1-oxoisoquinolin-6-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 170337082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).