2-[(2S,4S)-5-(difluoromethoxy)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one

C25H18F10N6O3 — CID 176688103

IUPAC2-[(2S,4S)-5-(difluoromethoxy)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
SMILESO=c1[nH]ncc(N[C@H](COC(F)F)C[C@H](F)Cn2ccc3cc(-c4ncc(C(F)(F)F)cn4)c(F)cc3c2=O)c1C(F)(F)F
InChIInChI=1S/C25H18F10N6O3/c26-13(4-14(10-44-23(28)29)39-18-8-38-40-21(42)19(18)25(33,34)35)9-41-2-1-11-3-16(17(27)5-15(11)22(41)43)20-36-6-12(7-37-20)24(30,31)32/h1-3,5-8,13-14,23H,4,9-10H2,(H2,39,40,42)/t13-,14-/m0/s1
InChIKeyKYJRPUCNUGUUBC-KBPBESRZSA-N
MW640.44 g/mol
LogP5.17
Rot. Bonds10

About 2-[(2S,4S)-5-(difluoromethoxy)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one

2-[(2S,4S)-5-(difluoromethoxy)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one (PubChem CID 176688103) has the molecular formula C25H18F10N6O3 and a molecular weight of 640.44 g/mol. Its IUPAC name is 2-[(2S,4S)-5-(difluoromethoxy)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one.

Molecular Properties

Compound Name2-[(2S,4S)-5-(difluoromethoxy)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
PubChem CID176688103
Molecular FormulaC25H18F10N6O3
Molecular Weight640.44 g/mol
Exact Mass640.13
IUPAC Name2-[(2S,4S)-5-(difluoromethoxy)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
SMILESO=c1[nH]ncc(N[C@H](COC(F)F)C[C@H](F)Cn2ccc3cc(-c4ncc(C(F)(F)F)cn4)c(F)cc3c2=O)c1C(F)(F)F
InChIInChI=1S/C25H18F10N6O3/c26-13(4-14(10-44-23(28)29)39-18-8-38-40-21(42)19(18)25(33,34)35)9-41-2-1-11-3-16(17(27)5-15(11)22(41)43)20-36-6-12(7-37-20)24(30,31)32/h1-3,5-8,13-14,23H,4,9-10H2,(H2,39,40,42)/t13-,14-/m0/s1
InChIKeyKYJRPUCNUGUUBC-KBPBESRZSA-N
XLogP5.17
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.44
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-5-(difluoromethoxy)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The IUPAC name of 2-[(2S,4S)-5-(difluoromethoxy)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one (CID 176688103) is 2-[(2S,4S)-5-(difluoromethoxy)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one.
What is the SMILES notation for 2-[(2S,4S)-5-(difluoromethoxy)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The canonical SMILES for 2-[(2S,4S)-5-(difluoromethoxy)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one is O=c1[nH]ncc(N[C@H](COC(F)F)C[C@H](F)Cn2ccc3cc(-c4ncc(C(F)(F)F)cn4)c(F)cc3c2=O)c1C(F)(F)F.
What is the InChIKey of 2-[(2S,4S)-5-(difluoromethoxy)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The InChIKey is KYJRPUCNUGUUBC-KBPBESRZSA-N. The full InChI is InChI=1S/C25H18F10N6O3/c26-13(4-14(10-44-23(28)29)39-18-8-38-40-21(42)19(18)25(33,34)35)9-41-2-1-11-3-16(17(27)5-15(11)22(41)43)20-36-6-12(7-37-20)24(30,31)32/h1-3,5-8,13-14,23H,4,9-10H2,(H2,39,40,42)/t13-,14-/m0/s1.
What are the key properties of 2-[(2S,4S)-5-(difluoromethoxy)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
2-[(2S,4S)-5-(difluoromethoxy)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one has a molecular weight of 640.44 g/mol, XLogP of 5.17, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-5-(difluoromethoxy)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one is sourced from PubChem (CID 176688103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).