1-[(1R)-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]cyclopropyl]-2-[4-(2,2,2-trifluoroethyl)isoquinolin-6-yl]ethanone

C27H22F3N3O3S — CID 160768487

IUPAC1-[(1R)-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]cyclopropyl]-2-[4-(2,2,2-trifluoroethyl)isoquinolin-6-yl]ethanone
SMILESO=C(Cc1ccc2cncc(CC(F)(F)F)c2c1)[C@@H]1CC1c1ccc(S(=O)(=O)Cc2ncccn2)cc1
InChIInChI=1S/C27H22F3N3O3S/c28-27(29,30)13-20-15-31-14-19-3-2-17(10-22(19)20)11-25(34)24-12-23(24)18-4-6-21(7-5-18)37(35,36)16-26-32-8-1-9-33-26/h1-10,14-15,23-24H,11-13,16H2/t23?,24-/m1/s1
InChIKeyRYZQFYKAQQNOJT-XMMISQBUSA-N
MW525.55 g/mol
LogP5.02
Rot. Bonds8

About 1-[(1R)-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]cyclopropyl]-2-[4-(2,2,2-trifluoroethyl)isoquinolin-6-yl]ethanone

1-[(1R)-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]cyclopropyl]-2-[4-(2,2,2-trifluoroethyl)isoquinolin-6-yl]ethanone (PubChem CID 160768487) has the molecular formula C27H22F3N3O3S and a molecular weight of 525.55 g/mol. Its IUPAC name is 1-[(1R)-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]cyclopropyl]-2-[4-(2,2,2-trifluoroethyl)isoquinolin-6-yl]ethanone.

Molecular Properties

Compound Name1-[(1R)-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]cyclopropyl]-2-[4-(2,2,2-trifluoroethyl)isoquinolin-6-yl]ethanone
PubChem CID160768487
Molecular FormulaC27H22F3N3O3S
Molecular Weight525.55 g/mol
Exact Mass525.13
IUPAC Name1-[(1R)-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]cyclopropyl]-2-[4-(2,2,2-trifluoroethyl)isoquinolin-6-yl]ethanone
SMILESO=C(Cc1ccc2cncc(CC(F)(F)F)c2c1)[C@@H]1CC1c1ccc(S(=O)(=O)Cc2ncccn2)cc1
InChIInChI=1S/C27H22F3N3O3S/c28-27(29,30)13-20-15-31-14-19-3-2-17(10-22(19)20)11-25(34)24-12-23(24)18-4-6-21(7-5-18)37(35,36)16-26-32-8-1-9-33-26/h1-10,14-15,23-24H,11-13,16H2/t23?,24-/m1/s1
InChIKeyRYZQFYKAQQNOJT-XMMISQBUSA-N
XLogP5.02
TPSA89.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.55
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]cyclopropyl]-2-[4-(2,2,2-trifluoroethyl)isoquinolin-6-yl]ethanone?
The IUPAC name of 1-[(1R)-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]cyclopropyl]-2-[4-(2,2,2-trifluoroethyl)isoquinolin-6-yl]ethanone (CID 160768487) is 1-[(1R)-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]cyclopropyl]-2-[4-(2,2,2-trifluoroethyl)isoquinolin-6-yl]ethanone.
What is the SMILES notation for 1-[(1R)-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]cyclopropyl]-2-[4-(2,2,2-trifluoroethyl)isoquinolin-6-yl]ethanone?
The canonical SMILES for 1-[(1R)-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]cyclopropyl]-2-[4-(2,2,2-trifluoroethyl)isoquinolin-6-yl]ethanone is O=C(Cc1ccc2cncc(CC(F)(F)F)c2c1)[C@@H]1CC1c1ccc(S(=O)(=O)Cc2ncccn2)cc1.
What is the InChIKey of 1-[(1R)-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]cyclopropyl]-2-[4-(2,2,2-trifluoroethyl)isoquinolin-6-yl]ethanone?
The InChIKey is RYZQFYKAQQNOJT-XMMISQBUSA-N. The full InChI is InChI=1S/C27H22F3N3O3S/c28-27(29,30)13-20-15-31-14-19-3-2-17(10-22(19)20)11-25(34)24-12-23(24)18-4-6-21(7-5-18)37(35,36)16-26-32-8-1-9-33-26/h1-10,14-15,23-24H,11-13,16H2/t23?,24-/m1/s1.
What are the key properties of 1-[(1R)-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]cyclopropyl]-2-[4-(2,2,2-trifluoroethyl)isoquinolin-6-yl]ethanone?
1-[(1R)-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]cyclopropyl]-2-[4-(2,2,2-trifluoroethyl)isoquinolin-6-yl]ethanone has a molecular weight of 525.55 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]cyclopropyl]-2-[4-(2,2,2-trifluoroethyl)isoquinolin-6-yl]ethanone is sourced from PubChem (CID 160768487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).