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

C25H22F6N6O3 — CID 170385771

IUPAC6-[5-(difluoromethoxy)pyrimidin-2-yl]-7-fluoro-2-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
SMILESC[C@@H](CCCn1ccc2cc(-c3ncc(OC(F)F)cn3)c(F)cc2c1=O)Nc1cnn(C)c(=O)c1C(F)(F)F
InChIInChI=1S/C25H22F6N6O3/c1-13(35-19-12-34-36(2)23(39)20(19)25(29,30)31)4-3-6-37-7-5-14-8-17(18(26)9-16(14)22(37)38)21-32-10-15(11-33-21)40-24(27)28/h5,7-13,24,35H,3-4,6H2,1-2H3/t13-/m0/s1
InChIKeyBNKQAQZZMLYJCR-ZDUSSCGKSA-N
MW568.48 g/mol
LogP4.59
Rot. Bonds9

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

6-[5-(difluoromethoxy)pyrimidin-2-yl]-7-fluoro-2-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one (PubChem CID 170385771) has the molecular formula C25H22F6N6O3 and a molecular weight of 568.48 g/mol. Its IUPAC name is 6-[5-(difluoromethoxy)pyrimidin-2-yl]-7-fluoro-2-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one.

Molecular Properties

Compound Name6-[5-(difluoromethoxy)pyrimidin-2-yl]-7-fluoro-2-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
PubChem CID170385771
Molecular FormulaC25H22F6N6O3
Molecular Weight568.48 g/mol
Exact Mass568.17
IUPAC Name6-[5-(difluoromethoxy)pyrimidin-2-yl]-7-fluoro-2-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
SMILESC[C@@H](CCCn1ccc2cc(-c3ncc(OC(F)F)cn3)c(F)cc2c1=O)Nc1cnn(C)c(=O)c1C(F)(F)F
InChIInChI=1S/C25H22F6N6O3/c1-13(35-19-12-34-36(2)23(39)20(19)25(29,30)31)4-3-6-37-7-5-14-8-17(18(26)9-16(14)22(37)38)21-32-10-15(11-33-21)40-24(27)28/h5,7-13,24,35H,3-4,6H2,1-2H3/t13-/m0/s1
InChIKeyBNKQAQZZMLYJCR-ZDUSSCGKSA-N
XLogP4.59
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.48
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(difluoromethoxy)pyrimidin-2-yl]-7-fluoro-2-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?
The IUPAC name of 6-[5-(difluoromethoxy)pyrimidin-2-yl]-7-fluoro-2-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one (CID 170385771) is 6-[5-(difluoromethoxy)pyrimidin-2-yl]-7-fluoro-2-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one.
What is the SMILES notation for 6-[5-(difluoromethoxy)pyrimidin-2-yl]-7-fluoro-2-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?
The canonical SMILES for 6-[5-(difluoromethoxy)pyrimidin-2-yl]-7-fluoro-2-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one is C[C@@H](CCCn1ccc2cc(-c3ncc(OC(F)F)cn3)c(F)cc2c1=O)Nc1cnn(C)c(=O)c1C(F)(F)F.
What is the InChIKey of 6-[5-(difluoromethoxy)pyrimidin-2-yl]-7-fluoro-2-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?
The InChIKey is BNKQAQZZMLYJCR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H22F6N6O3/c1-13(35-19-12-34-36(2)23(39)20(19)25(29,30)31)4-3-6-37-7-5-14-8-17(18(26)9-16(14)22(37)38)21-32-10-15(11-33-21)40-24(27)28/h5,7-13,24,35H,3-4,6H2,1-2H3/t13-/m0/s1.
What are the key properties of 6-[5-(difluoromethoxy)pyrimidin-2-yl]-7-fluoro-2-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?
6-[5-(difluoromethoxy)pyrimidin-2-yl]-7-fluoro-2-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one has a molecular weight of 568.48 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(difluoromethoxy)pyrimidin-2-yl]-7-fluoro-2-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one is sourced from PubChem (CID 170385771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).