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

C26H21F8N5O3 — CID 170337039

IUPAC2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(difluoromethyl)-2-pyridinyl]-7-fluoroisoquinolin-1-one
SMILESO=c1[nH]ncc(NC(CCCn2ccc3cc(-c4ccc(C(F)F)cn4)c(F)cc3c2=O)COC(F)F)c1C(F)(F)F
InChIInChI=1S/C26H21F8N5O3/c27-18-9-16-13(8-17(18)19-4-3-14(10-35-19)22(28)29)5-7-39(24(16)41)6-1-2-15(12-42-25(30)31)37-20-11-36-38-23(40)21(20)26(32,33)34/h3-5,7-11,15,22,25H,1-2,6,12H2,(H2,37,38,40)
InChIKeySXCXIPKLGLRQKL-UHFFFAOYSA-N
MW603.47 g/mol
LogP5.74
Rot. Bonds11

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

2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(difluoromethyl)-2-pyridinyl]-7-fluoroisoquinolin-1-one (PubChem CID 170337039) has the molecular formula C26H21F8N5O3 and a molecular weight of 603.47 g/mol. Its IUPAC name is 2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(difluoromethyl)-2-pyridinyl]-7-fluoroisoquinolin-1-one.

Molecular Properties

Compound Name2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(difluoromethyl)-2-pyridinyl]-7-fluoroisoquinolin-1-one
PubChem CID170337039
Molecular FormulaC26H21F8N5O3
Molecular Weight603.47 g/mol
Exact Mass603.15
IUPAC Name2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(difluoromethyl)-2-pyridinyl]-7-fluoroisoquinolin-1-one
SMILESO=c1[nH]ncc(NC(CCCn2ccc3cc(-c4ccc(C(F)F)cn4)c(F)cc3c2=O)COC(F)F)c1C(F)(F)F
InChIInChI=1S/C26H21F8N5O3/c27-18-9-16-13(8-17(18)19-4-3-14(10-35-19)22(28)29)5-7-39(24(16)41)6-1-2-15(12-42-25(30)31)37-20-11-36-38-23(40)21(20)26(32,33)34/h3-5,7-11,15,22,25H,1-2,6,12H2,(H2,37,38,40)
InChIKeySXCXIPKLGLRQKL-UHFFFAOYSA-N
XLogP5.74
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.47
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(difluoromethyl)-2-pyridinyl]-7-fluoroisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(difluoromethyl)-2-pyridinyl]-7-fluoroisoquinolin-1-one?
The IUPAC name of 2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(difluoromethyl)-2-pyridinyl]-7-fluoroisoquinolin-1-one (CID 170337039) is 2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(difluoromethyl)-2-pyridinyl]-7-fluoroisoquinolin-1-one.
What is the SMILES notation for 2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(difluoromethyl)-2-pyridinyl]-7-fluoroisoquinolin-1-one?
The canonical SMILES for 2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(difluoromethyl)-2-pyridinyl]-7-fluoroisoquinolin-1-one is O=c1[nH]ncc(NC(CCCn2ccc3cc(-c4ccc(C(F)F)cn4)c(F)cc3c2=O)COC(F)F)c1C(F)(F)F.
What is the InChIKey of 2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(difluoromethyl)-2-pyridinyl]-7-fluoroisoquinolin-1-one?
The InChIKey is SXCXIPKLGLRQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F8N5O3/c27-18-9-16-13(8-17(18)19-4-3-14(10-35-19)22(28)29)5-7-39(24(16)41)6-1-2-15(12-42-25(30)31)37-20-11-36-38-23(40)21(20)26(32,33)34/h3-5,7-11,15,22,25H,1-2,6,12H2,(H2,37,38,40).
What are the key properties of 2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(difluoromethyl)-2-pyridinyl]-7-fluoroisoquinolin-1-one?
2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(difluoromethyl)-2-pyridinyl]-7-fluoroisoquinolin-1-one has a molecular weight of 603.47 g/mol, XLogP of 5.74, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(difluoromethyl)-2-pyridinyl]-7-fluoroisoquinolin-1-one is sourced from PubChem (CID 170337039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).