3-[[7-(2,3-dihydrofuro[3,2-c]pyridin-7-yl)-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(morpholin-4-ylmethyl)benzoic acid

C36H34FN5O7S — CID 168991147

IUPAC3-[[7-(2,3-dihydrofuro[3,2-c]pyridin-7-yl)-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(morpholin-4-ylmethyl)benzoic acid
SMILESCOc1ccc(CNS(=O)(=O)c2cnc3cc(-c4cncc5c4OCC5)cc(F)c3c2Nc2cc(CN3CCOCC3)cc(C(=O)O)c2)cc1
InChIInChI=1S/C36H34FN5O7S/c1-47-28-4-2-22(3-5-28)17-40-50(45,46)32-20-39-31-16-25(29-19-38-18-24-6-9-49-35(24)29)15-30(37)33(31)34(32)41-27-13-23(12-26(14-27)36(43)44)21-42-7-10-48-11-8-42/h2-5,12-16,18-20,40H,6-11,17,21H2,1H3,(H,39,41)(H,43,44)
InChIKeyDTSHLHZFTOFRGD-UHFFFAOYSA-N
MW699.76 g/mol
LogP5.13
Rot. Bonds11

About 3-[[7-(2,3-dihydrofuro[3,2-c]pyridin-7-yl)-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(morpholin-4-ylmethyl)benzoic acid

3-[[7-(2,3-dihydrofuro[3,2-c]pyridin-7-yl)-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(morpholin-4-ylmethyl)benzoic acid (PubChem CID 168991147) has the molecular formula C36H34FN5O7S and a molecular weight of 699.76 g/mol. Its IUPAC name is 3-[[7-(2,3-dihydrofuro[3,2-c]pyridin-7-yl)-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(morpholin-4-ylmethyl)benzoic acid.

Molecular Properties

Compound Name3-[[7-(2,3-dihydrofuro[3,2-c]pyridin-7-yl)-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(morpholin-4-ylmethyl)benzoic acid
PubChem CID168991147
Molecular FormulaC36H34FN5O7S
Molecular Weight699.76 g/mol
Exact Mass699.22
IUPAC Name3-[[7-(2,3-dihydrofuro[3,2-c]pyridin-7-yl)-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(morpholin-4-ylmethyl)benzoic acid
SMILESCOc1ccc(CNS(=O)(=O)c2cnc3cc(-c4cncc5c4OCC5)cc(F)c3c2Nc2cc(CN3CCOCC3)cc(C(=O)O)c2)cc1
InChIInChI=1S/C36H34FN5O7S/c1-47-28-4-2-22(3-5-28)17-40-50(45,46)32-20-39-31-16-25(29-19-38-18-24-6-9-49-35(24)29)15-30(37)33(31)34(32)41-27-13-23(12-26(14-27)36(43)44)21-42-7-10-48-11-8-42/h2-5,12-16,18-20,40H,6-11,17,21H2,1H3,(H,39,41)(H,43,44)
InChIKeyDTSHLHZFTOFRGD-UHFFFAOYSA-N
XLogP5.13
TPSA152.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.76
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[[7-(2,3-dihydrofuro[3,2-c]pyridin-7-yl)-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(morpholin-4-ylmethyl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-(2,3-dihydrofuro[3,2-c]pyridin-7-yl)-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(morpholin-4-ylmethyl)benzoic acid?
The IUPAC name of 3-[[7-(2,3-dihydrofuro[3,2-c]pyridin-7-yl)-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(morpholin-4-ylmethyl)benzoic acid (CID 168991147) is 3-[[7-(2,3-dihydrofuro[3,2-c]pyridin-7-yl)-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(morpholin-4-ylmethyl)benzoic acid.
What is the SMILES notation for 3-[[7-(2,3-dihydrofuro[3,2-c]pyridin-7-yl)-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(morpholin-4-ylmethyl)benzoic acid?
The canonical SMILES for 3-[[7-(2,3-dihydrofuro[3,2-c]pyridin-7-yl)-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(morpholin-4-ylmethyl)benzoic acid is COc1ccc(CNS(=O)(=O)c2cnc3cc(-c4cncc5c4OCC5)cc(F)c3c2Nc2cc(CN3CCOCC3)cc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[7-(2,3-dihydrofuro[3,2-c]pyridin-7-yl)-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(morpholin-4-ylmethyl)benzoic acid?
The InChIKey is DTSHLHZFTOFRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN5O7S/c1-47-28-4-2-22(3-5-28)17-40-50(45,46)32-20-39-31-16-25(29-19-38-18-24-6-9-49-35(24)29)15-30(37)33(31)34(32)41-27-13-23(12-26(14-27)36(43)44)21-42-7-10-48-11-8-42/h2-5,12-16,18-20,40H,6-11,17,21H2,1H3,(H,39,41)(H,43,44).
What are the key properties of 3-[[7-(2,3-dihydrofuro[3,2-c]pyridin-7-yl)-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(morpholin-4-ylmethyl)benzoic acid?
3-[[7-(2,3-dihydrofuro[3,2-c]pyridin-7-yl)-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(morpholin-4-ylmethyl)benzoic acid has a molecular weight of 699.76 g/mol, XLogP of 5.13, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(2,3-dihydrofuro[3,2-c]pyridin-7-yl)-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(morpholin-4-ylmethyl)benzoic acid is sourced from PubChem (CID 168991147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).