3-[[7-bromo-3-(cyclopropylsulfamoyl)-5-fluoroquinolin-4-yl]amino]-5-(3,5-difluorophenoxy)benzoic acid

C25H17BrF3N3O5S — CID 168991055

IUPAC3-[[7-bromo-3-(cyclopropylsulfamoyl)-5-fluoroquinolin-4-yl]amino]-5-(3,5-difluorophenoxy)benzoic acid
SMILESO=C(O)c1cc(Nc2c(S(=O)(=O)NC3CC3)cnc3cc(Br)cc(F)c23)cc(Oc2cc(F)cc(F)c2)c1
InChIInChI=1S/C25H17BrF3N3O5S/c26-13-5-20(29)23-21(6-13)30-11-22(38(35,36)32-16-1-2-16)24(23)31-17-3-12(25(33)34)4-18(10-17)37-19-8-14(27)7-15(28)9-19/h3-11,16,32H,1-2H2,(H,30,31)(H,33,34)
InChIKeyWHDIVNUWLLXTQZ-UHFFFAOYSA-N
MW608.39 g/mol
LogP6.09
Rot. Bonds8

About 3-[[7-bromo-3-(cyclopropylsulfamoyl)-5-fluoroquinolin-4-yl]amino]-5-(3,5-difluorophenoxy)benzoic acid

3-[[7-bromo-3-(cyclopropylsulfamoyl)-5-fluoroquinolin-4-yl]amino]-5-(3,5-difluorophenoxy)benzoic acid (PubChem CID 168991055) has the molecular formula C25H17BrF3N3O5S and a molecular weight of 608.39 g/mol. Its IUPAC name is 3-[[7-bromo-3-(cyclopropylsulfamoyl)-5-fluoroquinolin-4-yl]amino]-5-(3,5-difluorophenoxy)benzoic acid.

Molecular Properties

Compound Name3-[[7-bromo-3-(cyclopropylsulfamoyl)-5-fluoroquinolin-4-yl]amino]-5-(3,5-difluorophenoxy)benzoic acid
PubChem CID168991055
Molecular FormulaC25H17BrF3N3O5S
Molecular Weight608.39 g/mol
Exact Mass607.00
IUPAC Name3-[[7-bromo-3-(cyclopropylsulfamoyl)-5-fluoroquinolin-4-yl]amino]-5-(3,5-difluorophenoxy)benzoic acid
SMILESO=C(O)c1cc(Nc2c(S(=O)(=O)NC3CC3)cnc3cc(Br)cc(F)c23)cc(Oc2cc(F)cc(F)c2)c1
InChIInChI=1S/C25H17BrF3N3O5S/c26-13-5-20(29)23-21(6-13)30-11-22(38(35,36)32-16-1-2-16)24(23)31-17-3-12(25(33)34)4-18(10-17)37-19-8-14(27)7-15(28)9-19/h3-11,16,32H,1-2H2,(H,30,31)(H,33,34)
InChIKeyWHDIVNUWLLXTQZ-UHFFFAOYSA-N
XLogP6.09
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.39
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-bromo-3-(cyclopropylsulfamoyl)-5-fluoroquinolin-4-yl]amino]-5-(3,5-difluorophenoxy)benzoic acid?
The IUPAC name of 3-[[7-bromo-3-(cyclopropylsulfamoyl)-5-fluoroquinolin-4-yl]amino]-5-(3,5-difluorophenoxy)benzoic acid (CID 168991055) is 3-[[7-bromo-3-(cyclopropylsulfamoyl)-5-fluoroquinolin-4-yl]amino]-5-(3,5-difluorophenoxy)benzoic acid.
What is the SMILES notation for 3-[[7-bromo-3-(cyclopropylsulfamoyl)-5-fluoroquinolin-4-yl]amino]-5-(3,5-difluorophenoxy)benzoic acid?
The canonical SMILES for 3-[[7-bromo-3-(cyclopropylsulfamoyl)-5-fluoroquinolin-4-yl]amino]-5-(3,5-difluorophenoxy)benzoic acid is O=C(O)c1cc(Nc2c(S(=O)(=O)NC3CC3)cnc3cc(Br)cc(F)c23)cc(Oc2cc(F)cc(F)c2)c1.
What is the InChIKey of 3-[[7-bromo-3-(cyclopropylsulfamoyl)-5-fluoroquinolin-4-yl]amino]-5-(3,5-difluorophenoxy)benzoic acid?
The InChIKey is WHDIVNUWLLXTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrF3N3O5S/c26-13-5-20(29)23-21(6-13)30-11-22(38(35,36)32-16-1-2-16)24(23)31-17-3-12(25(33)34)4-18(10-17)37-19-8-14(27)7-15(28)9-19/h3-11,16,32H,1-2H2,(H,30,31)(H,33,34).
What are the key properties of 3-[[7-bromo-3-(cyclopropylsulfamoyl)-5-fluoroquinolin-4-yl]amino]-5-(3,5-difluorophenoxy)benzoic acid?
3-[[7-bromo-3-(cyclopropylsulfamoyl)-5-fluoroquinolin-4-yl]amino]-5-(3,5-difluorophenoxy)benzoic acid has a molecular weight of 608.39 g/mol, XLogP of 6.09, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-bromo-3-(cyclopropylsulfamoyl)-5-fluoroquinolin-4-yl]amino]-5-(3,5-difluorophenoxy)benzoic acid is sourced from PubChem (CID 168991055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).