ethane;2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one

C29H33F6N5O2 — CID 169118283

IUPACethane;2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one
SMILESCC.CC.CC(CCCn1ccc2cc(-c3ccc(C(F)(F)F)cn3)ccc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C25H21F6N5O2.2C2H6/c1-14(34-20-13-33-35-22(37)21(20)25(29,30)31)3-2-9-36-10-8-15-11-16(4-6-18(15)23(36)38)19-7-5-17(12-32-19)24(26,27)28;2*1-2/h4-8,10-14H,2-3,9H2,1H3,(H2,34,35,37);2*1-2H3
InChIKeyZMLQFLJRGUCLPY-UHFFFAOYSA-N
MW597.60 g/mol
LogP7.52
Rot. Bonds7

About ethane;2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one

ethane;2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one (PubChem CID 169118283) has the molecular formula C29H33F6N5O2 and a molecular weight of 597.60 g/mol. Its IUPAC name is ethane;2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one.

Molecular Properties

Compound Nameethane;2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one
PubChem CID169118283
Molecular FormulaC29H33F6N5O2
Molecular Weight597.60 g/mol
Exact Mass597.25
IUPAC Nameethane;2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one
SMILESCC.CC.CC(CCCn1ccc2cc(-c3ccc(C(F)(F)F)cn3)ccc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C25H21F6N5O2.2C2H6/c1-14(34-20-13-33-35-22(37)21(20)25(29,30)31)3-2-9-36-10-8-15-11-16(4-6-18(15)23(36)38)19-7-5-17(12-32-19)24(26,27)28;2*1-2/h4-8,10-14H,2-3,9H2,1H3,(H2,34,35,37);2*1-2H3
InChIKeyZMLQFLJRGUCLPY-UHFFFAOYSA-N
XLogP7.52
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.60
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one?
The IUPAC name of ethane;2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one (CID 169118283) is ethane;2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one.
What is the SMILES notation for ethane;2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one?
The canonical SMILES for ethane;2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one is CC.CC.CC(CCCn1ccc2cc(-c3ccc(C(F)(F)F)cn3)ccc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of ethane;2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one?
The InChIKey is ZMLQFLJRGUCLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F6N5O2.2C2H6/c1-14(34-20-13-33-35-22(37)21(20)25(29,30)31)3-2-9-36-10-8-15-11-16(4-6-18(15)23(36)38)19-7-5-17(12-32-19)24(26,27)28;2*1-2/h4-8,10-14H,2-3,9H2,1H3,(H2,34,35,37);2*1-2H3.
What are the key properties of ethane;2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one?
ethane;2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one has a molecular weight of 597.60 g/mol, XLogP of 7.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one is sourced from PubChem (CID 169118283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).