6-[5-(3-aminooxetan-3-yl)pyrazin-2-yl]-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one

C28H27F4N7O3 — CID 170337017

IUPAC6-[5-(3-aminooxetan-3-yl)pyrazin-2-yl]-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one
SMILESNC1(c2cnc(-c3cc4ccn(C[C@@H]5CCC[C@H](Nc6cn[nH]c(=O)c6C(F)(F)F)C5)c(=O)c4cc3F)cn2)COC1
InChIInChI=1S/C28H27F4N7O3/c29-20-8-18-16(7-19(20)21-9-35-23(11-34-21)27(33)13-42-14-27)4-5-39(26(18)41)12-15-2-1-3-17(6-15)37-22-10-36-38-25(40)24(22)28(30,31)32/h4-5,7-11,15,17H,1-3,6,12-14,33H2,(H2,37,38,40)/t15-,17+/m1/s1
InChIKeyVZEOBRFNTZVJCA-WBVHZDCISA-N
MW585.56 g/mol
LogP3.55
Rot. Bonds6

About 6-[5-(3-aminooxetan-3-yl)pyrazin-2-yl]-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one

6-[5-(3-aminooxetan-3-yl)pyrazin-2-yl]-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one (PubChem CID 170337017) has the molecular formula C28H27F4N7O3 and a molecular weight of 585.56 g/mol. Its IUPAC name is 6-[5-(3-aminooxetan-3-yl)pyrazin-2-yl]-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one.

Molecular Properties

Compound Name6-[5-(3-aminooxetan-3-yl)pyrazin-2-yl]-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one
PubChem CID170337017
Molecular FormulaC28H27F4N7O3
Molecular Weight585.56 g/mol
Exact Mass585.21
IUPAC Name6-[5-(3-aminooxetan-3-yl)pyrazin-2-yl]-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one
SMILESNC1(c2cnc(-c3cc4ccn(C[C@@H]5CCC[C@H](Nc6cn[nH]c(=O)c6C(F)(F)F)C5)c(=O)c4cc3F)cn2)COC1
InChIInChI=1S/C28H27F4N7O3/c29-20-8-18-16(7-19(20)21-9-35-23(11-34-21)27(33)13-42-14-27)4-5-39(26(18)41)12-15-2-1-3-17(6-15)37-22-10-36-38-25(40)24(22)28(30,31)32/h4-5,7-11,15,17H,1-3,6,12-14,33H2,(H2,37,38,40)/t15-,17+/m1/s1
InChIKeyVZEOBRFNTZVJCA-WBVHZDCISA-N
XLogP3.55
TPSA140.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.56
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(3-aminooxetan-3-yl)pyrazin-2-yl]-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one?
The IUPAC name of 6-[5-(3-aminooxetan-3-yl)pyrazin-2-yl]-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one (CID 170337017) is 6-[5-(3-aminooxetan-3-yl)pyrazin-2-yl]-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one.
What is the SMILES notation for 6-[5-(3-aminooxetan-3-yl)pyrazin-2-yl]-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one?
The canonical SMILES for 6-[5-(3-aminooxetan-3-yl)pyrazin-2-yl]-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one is NC1(c2cnc(-c3cc4ccn(C[C@@H]5CCC[C@H](Nc6cn[nH]c(=O)c6C(F)(F)F)C5)c(=O)c4cc3F)cn2)COC1.
What is the InChIKey of 6-[5-(3-aminooxetan-3-yl)pyrazin-2-yl]-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one?
The InChIKey is VZEOBRFNTZVJCA-WBVHZDCISA-N. The full InChI is InChI=1S/C28H27F4N7O3/c29-20-8-18-16(7-19(20)21-9-35-23(11-34-21)27(33)13-42-14-27)4-5-39(26(18)41)12-15-2-1-3-17(6-15)37-22-10-36-38-25(40)24(22)28(30,31)32/h4-5,7-11,15,17H,1-3,6,12-14,33H2,(H2,37,38,40)/t15-,17+/m1/s1.
What are the key properties of 6-[5-(3-aminooxetan-3-yl)pyrazin-2-yl]-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one?
6-[5-(3-aminooxetan-3-yl)pyrazin-2-yl]-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one has a molecular weight of 585.56 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3-aminooxetan-3-yl)pyrazin-2-yl]-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one is sourced from PubChem (CID 170337017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).