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

C24H18F3N5O3S — CID 146478003

IUPAC(1R)-2-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc2cncc(C(F)(F)F)c2c1)[C@@H]1CC1c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C24H18F3N5O3S/c25-24(26,27)21-13-28-12-15-2-5-16(10-19(15)21)31-22(33)20-11-18(20)14-3-6-17(7-4-14)36(34,35)32-23-29-8-1-9-30-23/h1-10,12-13,18,20H,11H2,(H,31,33)(H,29,30,32)/t18?,20-/m1/s1
InChIKeyONEVJHJFIVPBQA-ROPPNANJSA-N
MW513.50 g/mol
LogP4.59
Rot. Bonds6

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

(1R)-2-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide (PubChem CID 146478003) has the molecular formula C24H18F3N5O3S and a molecular weight of 513.50 g/mol. Its IUPAC name is (1R)-2-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1R)-2-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide
PubChem CID146478003
Molecular FormulaC24H18F3N5O3S
Molecular Weight513.50 g/mol
Exact Mass513.11
IUPAC Name(1R)-2-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc2cncc(C(F)(F)F)c2c1)[C@@H]1CC1c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C24H18F3N5O3S/c25-24(26,27)21-13-28-12-15-2-5-16(10-19(15)21)31-22(33)20-11-18(20)14-3-6-17(7-4-14)36(34,35)32-23-29-8-1-9-30-23/h1-10,12-13,18,20H,11H2,(H,31,33)(H,29,30,32)/t18?,20-/m1/s1
InChIKeyONEVJHJFIVPBQA-ROPPNANJSA-N
XLogP4.59
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.50
LogP ≤ 54.59
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-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide?
The IUPAC name of (1R)-2-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide (CID 146478003) is (1R)-2-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for (1R)-2-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide?
The canonical SMILES for (1R)-2-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide is O=C(Nc1ccc2cncc(C(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-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide?
The InChIKey is ONEVJHJFIVPBQA-ROPPNANJSA-N. The full InChI is InChI=1S/C24H18F3N5O3S/c25-24(26,27)21-13-28-12-15-2-5-16(10-19(15)21)31-22(33)20-11-18(20)14-3-6-17(7-4-14)36(34,35)32-23-29-8-1-9-30-23/h1-10,12-13,18,20H,11H2,(H,31,33)(H,29,30,32)/t18?,20-/m1/s1.
What are the key properties of (1R)-2-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide?
(1R)-2-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide has a molecular weight of 513.50 g/mol, XLogP of 4.59, 6 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-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 146478003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).