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

C25H19F3N4O3S — CID 146477976

IUPAC(1R)-2-[4-(pyridin-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)Nc2ccccn2)cc1
InChIInChI=1S/C25H19F3N4O3S/c26-25(27,28)22-14-29-13-16-4-7-17(11-20(16)22)31-24(33)21-12-19(21)15-5-8-18(9-6-15)36(34,35)32-23-3-1-2-10-30-23/h1-11,13-14,19,21H,12H2,(H,30,32)(H,31,33)/t19?,21-/m1/s1
InChIKeyTXBCKCGOGPLPMZ-VGAJERRHSA-N
MW512.51 g/mol
LogP5.19
Rot. Bonds6

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

(1R)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide (PubChem CID 146477976) has the molecular formula C25H19F3N4O3S and a molecular weight of 512.51 g/mol. Its IUPAC name is (1R)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1R)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide
PubChem CID146477976
Molecular FormulaC25H19F3N4O3S
Molecular Weight512.51 g/mol
Exact Mass512.11
IUPAC Name(1R)-2-[4-(pyridin-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)Nc2ccccn2)cc1
InChIInChI=1S/C25H19F3N4O3S/c26-25(27,28)22-14-29-13-16-4-7-17(11-20(16)22)31-24(33)21-12-19(21)15-5-8-18(9-6-15)36(34,35)32-23-3-1-2-10-30-23/h1-11,13-14,19,21H,12H2,(H,30,32)(H,31,33)/t19?,21-/m1/s1
InChIKeyTXBCKCGOGPLPMZ-VGAJERRHSA-N
XLogP5.19
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.51
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide?
The IUPAC name of (1R)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide (CID 146477976) is (1R)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for (1R)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide?
The canonical SMILES for (1R)-2-[4-(pyridin-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)Nc2ccccn2)cc1.
What is the InChIKey of (1R)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide?
The InChIKey is TXBCKCGOGPLPMZ-VGAJERRHSA-N. The full InChI is InChI=1S/C25H19F3N4O3S/c26-25(27,28)22-14-29-13-16-4-7-17(11-20(16)22)31-24(33)21-12-19(21)15-5-8-18(9-6-15)36(34,35)32-23-3-1-2-10-30-23/h1-11,13-14,19,21H,12H2,(H,30,32)(H,31,33)/t19?,21-/m1/s1.
What are the key properties of (1R)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide?
(1R)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide has a molecular weight of 512.51 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 146477976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).