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

C25H20F9N7O3 — CID 170052702

IUPAC6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one
SMILESNc1nc(-c2cc3ccn(CCC[C@H](COC(F)F)Nc4cn[nH]c(=O)c4C(F)(F)F)c(=O)c3cc2F)ncc1C(F)(F)F
InChIInChI=1S/C25H20F9N7O3/c26-16-7-13-11(6-14(16)20-36-8-15(19(35)39-20)24(29,30)31)3-5-41(22(13)43)4-1-2-12(10-44-23(27)28)38-17-9-37-40-21(42)18(17)25(32,33)34/h3,5-9,12,23H,1-2,4,10H2,(H2,35,36,39)(H2,38,40,42)/t12-/m1/s1
InChIKeyPTLXUDPGUVJXDE-GFCCVEGCSA-N
MW637.46 g/mol
LogP4.80
Rot. Bonds10

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

6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one (PubChem CID 170052702) has the molecular formula C25H20F9N7O3 and a molecular weight of 637.46 g/mol. Its IUPAC name is 6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one.

Molecular Properties

Compound Name6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one
PubChem CID170052702
Molecular FormulaC25H20F9N7O3
Molecular Weight637.46 g/mol
Exact Mass637.15
IUPAC Name6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one
SMILESNc1nc(-c2cc3ccn(CCC[C@H](COC(F)F)Nc4cn[nH]c(=O)c4C(F)(F)F)c(=O)c3cc2F)ncc1C(F)(F)F
InChIInChI=1S/C25H20F9N7O3/c26-16-7-13-11(6-14(16)20-36-8-15(19(35)39-20)24(29,30)31)3-5-41(22(13)43)4-1-2-12(10-44-23(27)28)38-17-9-37-40-21(42)18(17)25(32,33)34/h3,5-9,12,23H,1-2,4,10H2,(H2,35,36,39)(H2,38,40,42)/t12-/m1/s1
InChIKeyPTLXUDPGUVJXDE-GFCCVEGCSA-N
XLogP4.80
TPSA140.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.46
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one?
The IUPAC name of 6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one (CID 170052702) is 6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one.
What is the SMILES notation for 6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one?
The canonical SMILES for 6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one is Nc1nc(-c2cc3ccn(CCC[C@H](COC(F)F)Nc4cn[nH]c(=O)c4C(F)(F)F)c(=O)c3cc2F)ncc1C(F)(F)F.
What is the InChIKey of 6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one?
The InChIKey is PTLXUDPGUVJXDE-GFCCVEGCSA-N. The full InChI is InChI=1S/C25H20F9N7O3/c26-16-7-13-11(6-14(16)20-36-8-15(19(35)39-20)24(29,30)31)3-5-41(22(13)43)4-1-2-12(10-44-23(27)28)38-17-9-37-40-21(42)18(17)25(32,33)34/h3,5-9,12,23H,1-2,4,10H2,(H2,35,36,39)(H2,38,40,42)/t12-/m1/s1.
What are the key properties of 6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one?
6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one has a molecular weight of 637.46 g/mol, XLogP of 4.80, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one is sourced from PubChem (CID 170052702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).