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

C26H22F7N5O3 — CID 170337193

IUPAC7-fluoro-6-[4-methoxy-5-(trifluoromethyl)-2-pyridinyl]-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
SMILESCOc1cc(-c2cc3ccn(CCCC(C)Nc4cn[nH]c(=O)c4C(F)(F)F)c(=O)c3cc2F)ncc1C(F)(F)F
InChIInChI=1S/C26H22F7N5O3/c1-13(36-20-12-35-37-23(39)22(20)26(31,32)33)4-3-6-38-7-5-14-8-16(18(27)9-15(14)24(38)40)19-10-21(41-2)17(11-34-19)25(28,29)30/h5,7-13H,3-4,6H2,1-2H3,(H2,36,37,39)
InChIKeyOMJRTNLZVNCKIO-UHFFFAOYSA-N
MW585.48 g/mol
LogP5.61
Rot. Bonds8

About 7-fluoro-6-[4-methoxy-5-(trifluoromethyl)-2-pyridinyl]-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one

7-fluoro-6-[4-methoxy-5-(trifluoromethyl)-2-pyridinyl]-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one (PubChem CID 170337193) has the molecular formula C26H22F7N5O3 and a molecular weight of 585.48 g/mol. Its IUPAC name is 7-fluoro-6-[4-methoxy-5-(trifluoromethyl)-2-pyridinyl]-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one.

Molecular Properties

Compound Name7-fluoro-6-[4-methoxy-5-(trifluoromethyl)-2-pyridinyl]-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
PubChem CID170337193
Molecular FormulaC26H22F7N5O3
Molecular Weight585.48 g/mol
Exact Mass585.16
IUPAC Name7-fluoro-6-[4-methoxy-5-(trifluoromethyl)-2-pyridinyl]-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
SMILESCOc1cc(-c2cc3ccn(CCCC(C)Nc4cn[nH]c(=O)c4C(F)(F)F)c(=O)c3cc2F)ncc1C(F)(F)F
InChIInChI=1S/C26H22F7N5O3/c1-13(36-20-12-35-37-23(39)22(20)26(31,32)33)4-3-6-38-7-5-14-8-16(18(27)9-15(14)24(38)40)19-10-21(41-2)17(11-34-19)25(28,29)30/h5,7-13H,3-4,6H2,1-2H3,(H2,36,37,39)
InChIKeyOMJRTNLZVNCKIO-UHFFFAOYSA-N
XLogP5.61
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.48
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-fluoro-6-[4-methoxy-5-(trifluoromethyl)-2-pyridinyl]-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[4-methoxy-5-(trifluoromethyl)-2-pyridinyl]-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?
The IUPAC name of 7-fluoro-6-[4-methoxy-5-(trifluoromethyl)-2-pyridinyl]-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one (CID 170337193) is 7-fluoro-6-[4-methoxy-5-(trifluoromethyl)-2-pyridinyl]-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one.
What is the SMILES notation for 7-fluoro-6-[4-methoxy-5-(trifluoromethyl)-2-pyridinyl]-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?
The canonical SMILES for 7-fluoro-6-[4-methoxy-5-(trifluoromethyl)-2-pyridinyl]-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one is COc1cc(-c2cc3ccn(CCCC(C)Nc4cn[nH]c(=O)c4C(F)(F)F)c(=O)c3cc2F)ncc1C(F)(F)F.
What is the InChIKey of 7-fluoro-6-[4-methoxy-5-(trifluoromethyl)-2-pyridinyl]-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?
The InChIKey is OMJRTNLZVNCKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F7N5O3/c1-13(36-20-12-35-37-23(39)22(20)26(31,32)33)4-3-6-38-7-5-14-8-16(18(27)9-15(14)24(38)40)19-10-21(41-2)17(11-34-19)25(28,29)30/h5,7-13H,3-4,6H2,1-2H3,(H2,36,37,39).
What are the key properties of 7-fluoro-6-[4-methoxy-5-(trifluoromethyl)-2-pyridinyl]-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?
7-fluoro-6-[4-methoxy-5-(trifluoromethyl)-2-pyridinyl]-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one has a molecular weight of 585.48 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-[4-methoxy-5-(trifluoromethyl)-2-pyridinyl]-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one is sourced from PubChem (CID 170337193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).