(1R)-2-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-N-[4-(2,2,2-trifluoroethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide

C25H20F3N5O3S — CID 165437002

IUPAC(1R)-2-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-N-[4-(2,2,2-trifluoroethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc2cncc(CC(F)(F)F)c2c1)[C@@H]1CC1c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C25H20F3N5O3S/c26-25(27,28)12-17-14-29-13-16-2-5-18(10-20(16)17)32-23(34)22-11-21(22)15-3-6-19(7-4-15)37(35,36)33-24-30-8-1-9-31-24/h1-10,13-14,21-22H,11-12H2,(H,32,34)(H,30,31,33)/t21?,22-/m1/s1
InChIKeyHYWKTDGSRPVHPB-FOIFJWKZSA-N
MW527.53 g/mol
LogP4.67
Rot. Bonds7

About (1R)-2-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-N-[4-(2,2,2-trifluoroethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide

(1R)-2-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-N-[4-(2,2,2-trifluoroethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide (PubChem CID 165437002) has the molecular formula C25H20F3N5O3S and a molecular weight of 527.53 g/mol. Its IUPAC name is (1R)-2-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-N-[4-(2,2,2-trifluoroethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1R)-2-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-N-[4-(2,2,2-trifluoroethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide
PubChem CID165437002
Molecular FormulaC25H20F3N5O3S
Molecular Weight527.53 g/mol
Exact Mass527.12
IUPAC Name(1R)-2-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-N-[4-(2,2,2-trifluoroethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc2cncc(CC(F)(F)F)c2c1)[C@@H]1CC1c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C25H20F3N5O3S/c26-25(27,28)12-17-14-29-13-16-2-5-18(10-20(16)17)32-23(34)22-11-21(22)15-3-6-19(7-4-15)37(35,36)33-24-30-8-1-9-31-24/h1-10,13-14,21-22H,11-12H2,(H,32,34)(H,30,31,33)/t21?,22-/m1/s1
InChIKeyHYWKTDGSRPVHPB-FOIFJWKZSA-N
XLogP4.67
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.53
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-N-[4-(2,2,2-trifluoroethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide?
The IUPAC name of (1R)-2-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-N-[4-(2,2,2-trifluoroethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide (CID 165437002) is (1R)-2-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-N-[4-(2,2,2-trifluoroethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for (1R)-2-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-N-[4-(2,2,2-trifluoroethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide?
The canonical SMILES for (1R)-2-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-N-[4-(2,2,2-trifluoroethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide is O=C(Nc1ccc2cncc(CC(F)(F)F)c2c1)[C@@H]1CC1c1ccc(S(=O)(=O)Nc2ncccn2)cc1.
What is the InChIKey of (1R)-2-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-N-[4-(2,2,2-trifluoroethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide?
The InChIKey is HYWKTDGSRPVHPB-FOIFJWKZSA-N. The full InChI is InChI=1S/C25H20F3N5O3S/c26-25(27,28)12-17-14-29-13-16-2-5-18(10-20(16)17)32-23(34)22-11-21(22)15-3-6-19(7-4-15)37(35,36)33-24-30-8-1-9-31-24/h1-10,13-14,21-22H,11-12H2,(H,32,34)(H,30,31,33)/t21?,22-/m1/s1.
What are the key properties of (1R)-2-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-N-[4-(2,2,2-trifluoroethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide?
(1R)-2-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-N-[4-(2,2,2-trifluoroethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide has a molecular weight of 527.53 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-N-[4-(2,2,2-trifluoroethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 165437002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).