4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-pyrrolidin-1-ylbenzoic acid

C31H28F3N3O5S — CID 131709593

IUPAC4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-pyrrolidin-1-ylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc3ccccc3c2C2CC2)cc1N1CCCC1
InChIInChI=1S/C31H28F3N3O5S/c32-31(33,34)42-23-11-7-20(8-12-23)19-37(29-28(21-9-10-21)25-6-2-1-5-22(25)18-35-29)43(40,41)24-13-14-26(30(38)39)27(17-24)36-15-3-4-16-36/h1-2,5-8,11-14,17-18,21H,3-4,9-10,15-16,19H2,(H,38,39)
InChIKeyFBKYYYFJHORFQQ-UHFFFAOYSA-N
MW611.64 g/mol
LogP6.70
Rot. Bonds9

About 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-pyrrolidin-1-ylbenzoic acid

4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-pyrrolidin-1-ylbenzoic acid (PubChem CID 131709593) has the molecular formula C31H28F3N3O5S and a molecular weight of 611.64 g/mol. Its IUPAC name is 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-pyrrolidin-1-ylbenzoic acid.

Molecular Properties

Compound Name4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-pyrrolidin-1-ylbenzoic acid
PubChem CID131709593
Molecular FormulaC31H28F3N3O5S
Molecular Weight611.64 g/mol
Exact Mass611.17
IUPAC Name4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-pyrrolidin-1-ylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc3ccccc3c2C2CC2)cc1N1CCCC1
InChIInChI=1S/C31H28F3N3O5S/c32-31(33,34)42-23-11-7-20(8-12-23)19-37(29-28(21-9-10-21)25-6-2-1-5-22(25)18-35-29)43(40,41)24-13-14-26(30(38)39)27(17-24)36-15-3-4-16-36/h1-2,5-8,11-14,17-18,21H,3-4,9-10,15-16,19H2,(H,38,39)
InChIKeyFBKYYYFJHORFQQ-UHFFFAOYSA-N
XLogP6.70
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.64
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-pyrrolidin-1-ylbenzoic acid?
The IUPAC name of 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-pyrrolidin-1-ylbenzoic acid (CID 131709593) is 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-pyrrolidin-1-ylbenzoic acid.
What is the SMILES notation for 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-pyrrolidin-1-ylbenzoic acid?
The canonical SMILES for 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-pyrrolidin-1-ylbenzoic acid is O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc3ccccc3c2C2CC2)cc1N1CCCC1.
What is the InChIKey of 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-pyrrolidin-1-ylbenzoic acid?
The InChIKey is FBKYYYFJHORFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N3O5S/c32-31(33,34)42-23-11-7-20(8-12-23)19-37(29-28(21-9-10-21)25-6-2-1-5-22(25)18-35-29)43(40,41)24-13-14-26(30(38)39)27(17-24)36-15-3-4-16-36/h1-2,5-8,11-14,17-18,21H,3-4,9-10,15-16,19H2,(H,38,39).
What are the key properties of 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-pyrrolidin-1-ylbenzoic acid?
4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-pyrrolidin-1-ylbenzoic acid has a molecular weight of 611.64 g/mol, XLogP of 6.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-pyrrolidin-1-ylbenzoic acid is sourced from PubChem (CID 131709593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).