8-chloro-3-[(1S)-1-[(5-methylpyrimidin-4-yl)amino]ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one

C23H18ClF3N4O — CID 71235929

IUPAC8-chloro-3-[(1S)-1-[(5-methylpyrimidin-4-yl)amino]ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESCc1cncnc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H18ClF3N4O/c1-13-11-28-12-29-21(13)30-14(2)19-9-15-5-3-8-18(24)20(15)22(32)31(19)17-7-4-6-16(10-17)23(25,26)27/h3-12,14H,1-2H3,(H,28,29,30)/t14-/m0/s1
InChIKeyVQPAANBCAXWBGD-AWEZNQCLSA-N
MW458.87 g/mol
LogP5.93
Rot. Bonds4

About 8-chloro-3-[(1S)-1-[(5-methylpyrimidin-4-yl)amino]ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one

8-chloro-3-[(1S)-1-[(5-methylpyrimidin-4-yl)amino]ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one (PubChem CID 71235929) has the molecular formula C23H18ClF3N4O and a molecular weight of 458.87 g/mol. Its IUPAC name is 8-chloro-3-[(1S)-1-[(5-methylpyrimidin-4-yl)amino]ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-3-[(1S)-1-[(5-methylpyrimidin-4-yl)amino]ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
PubChem CID71235929
Molecular FormulaC23H18ClF3N4O
Molecular Weight458.87 g/mol
Exact Mass458.11
IUPAC Name8-chloro-3-[(1S)-1-[(5-methylpyrimidin-4-yl)amino]ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESCc1cncnc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H18ClF3N4O/c1-13-11-28-12-29-21(13)30-14(2)19-9-15-5-3-8-18(24)20(15)22(32)31(19)17-7-4-6-16(10-17)23(25,26)27/h3-12,14H,1-2H3,(H,28,29,30)/t14-/m0/s1
InChIKeyVQPAANBCAXWBGD-AWEZNQCLSA-N
XLogP5.93
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.87
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[(1S)-1-[(5-methylpyrimidin-4-yl)amino]ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The IUPAC name of 8-chloro-3-[(1S)-1-[(5-methylpyrimidin-4-yl)amino]ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one (CID 71235929) is 8-chloro-3-[(1S)-1-[(5-methylpyrimidin-4-yl)amino]ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one.
What is the SMILES notation for 8-chloro-3-[(1S)-1-[(5-methylpyrimidin-4-yl)amino]ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The canonical SMILES for 8-chloro-3-[(1S)-1-[(5-methylpyrimidin-4-yl)amino]ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one is Cc1cncnc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 8-chloro-3-[(1S)-1-[(5-methylpyrimidin-4-yl)amino]ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The InChIKey is VQPAANBCAXWBGD-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H18ClF3N4O/c1-13-11-28-12-29-21(13)30-14(2)19-9-15-5-3-8-18(24)20(15)22(32)31(19)17-7-4-6-16(10-17)23(25,26)27/h3-12,14H,1-2H3,(H,28,29,30)/t14-/m0/s1.
What are the key properties of 8-chloro-3-[(1S)-1-[(5-methylpyrimidin-4-yl)amino]ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
8-chloro-3-[(1S)-1-[(5-methylpyrimidin-4-yl)amino]ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one has a molecular weight of 458.87 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[(1S)-1-[(5-methylpyrimidin-4-yl)amino]ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one is sourced from PubChem (CID 71235929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).