N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide

C22H17F6N5O3S — CID 146525791

IUPACN-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide
SMILESNS(=O)(=O)c1cc(NC(=O)c2cc(C(F)(F)F)cnc2N2CCc3cccc(C(F)(F)F)c3C2)ccn1
InChIInChI=1S/C22H17F6N5O3S/c23-21(24,25)13-8-15(20(34)32-14-4-6-30-18(9-14)37(29,35)36)19(31-10-13)33-7-5-12-2-1-3-17(16(12)11-33)22(26,27)28/h1-4,6,8-10H,5,7,11H2,(H2,29,35,36)(H,30,32,34)
InChIKeyBGYRTUBFHHBSQF-UHFFFAOYSA-N
MW545.47 g/mol
LogP3.98
Rot. Bonds4

About N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide

N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide (PubChem CID 146525791) has the molecular formula C22H17F6N5O3S and a molecular weight of 545.47 g/mol. Its IUPAC name is N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide
PubChem CID146525791
Molecular FormulaC22H17F6N5O3S
Molecular Weight545.47 g/mol
Exact Mass545.10
IUPAC NameN-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide
SMILESNS(=O)(=O)c1cc(NC(=O)c2cc(C(F)(F)F)cnc2N2CCc3cccc(C(F)(F)F)c3C2)ccn1
InChIInChI=1S/C22H17F6N5O3S/c23-21(24,25)13-8-15(20(34)32-14-4-6-30-18(9-14)37(29,35)36)19(31-10-13)33-7-5-12-2-1-3-17(16(12)11-33)22(26,27)28/h1-4,6,8-10H,5,7,11H2,(H2,29,35,36)(H,30,32,34)
InChIKeyBGYRTUBFHHBSQF-UHFFFAOYSA-N
XLogP3.98
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.47
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide (CID 146525791) is N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide is NS(=O)(=O)c1cc(NC(=O)c2cc(C(F)(F)F)cnc2N2CCc3cccc(C(F)(F)F)c3C2)ccn1.
What is the InChIKey of N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide?
The InChIKey is BGYRTUBFHHBSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F6N5O3S/c23-21(24,25)13-8-15(20(34)32-14-4-6-30-18(9-14)37(29,35)36)19(31-10-13)33-7-5-12-2-1-3-17(16(12)11-33)22(26,27)28/h1-4,6,8-10H,5,7,11H2,(H2,29,35,36)(H,30,32,34).
What are the key properties of N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide?
N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide has a molecular weight of 545.47 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 146525791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).