2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoic acid

C33H32F3N5O6S — CID 68911259

IUPAC2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoic acid
SMILESCc1nc(Oc2ccc(NS(C)(=O)=O)cc2)ccc1CN1CCC(N(C(=O)Nc2cc(C(=O)O)c(F)cc2F)c2cccc(F)c2)CC1
InChIInChI=1S/C33H32F3N5O6S/c1-20-21(6-11-31(37-20)47-26-9-7-23(8-10-26)39-48(2,45)46)19-40-14-12-24(13-15-40)41(25-5-3-4-22(34)16-25)33(44)38-30-17-27(32(42)43)28(35)18-29(30)36/h3-11,16-18,24,39H,12-15,19H2,1-2H3,(H,38,44)(H,42,43)
InChIKeyHTDJHXOTGBBVDD-UHFFFAOYSA-N
MW683.71 g/mol
LogP6.37
Rot. Bonds10

About 2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoic acid

2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoic acid (PubChem CID 68911259) has the molecular formula C33H32F3N5O6S and a molecular weight of 683.71 g/mol. Its IUPAC name is 2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoic acid
PubChem CID68911259
Molecular FormulaC33H32F3N5O6S
Molecular Weight683.71 g/mol
Exact Mass683.20
IUPAC Name2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoic acid
SMILESCc1nc(Oc2ccc(NS(C)(=O)=O)cc2)ccc1CN1CCC(N(C(=O)Nc2cc(C(=O)O)c(F)cc2F)c2cccc(F)c2)CC1
InChIInChI=1S/C33H32F3N5O6S/c1-20-21(6-11-31(37-20)47-26-9-7-23(8-10-26)39-48(2,45)46)19-40-14-12-24(13-15-40)41(25-5-3-4-22(34)16-25)33(44)38-30-17-27(32(42)43)28(35)18-29(30)36/h3-11,16-18,24,39H,12-15,19H2,1-2H3,(H,38,44)(H,42,43)
InChIKeyHTDJHXOTGBBVDD-UHFFFAOYSA-N
XLogP6.37
TPSA141.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.71
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoic acid?
The IUPAC name of 2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoic acid (CID 68911259) is 2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoic acid.
What is the SMILES notation for 2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoic acid?
The canonical SMILES for 2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoic acid is Cc1nc(Oc2ccc(NS(C)(=O)=O)cc2)ccc1CN1CCC(N(C(=O)Nc2cc(C(=O)O)c(F)cc2F)c2cccc(F)c2)CC1.
What is the InChIKey of 2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoic acid?
The InChIKey is HTDJHXOTGBBVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N5O6S/c1-20-21(6-11-31(37-20)47-26-9-7-23(8-10-26)39-48(2,45)46)19-40-14-12-24(13-15-40)41(25-5-3-4-22(34)16-25)33(44)38-30-17-27(32(42)43)28(35)18-29(30)36/h3-11,16-18,24,39H,12-15,19H2,1-2H3,(H,38,44)(H,42,43).
What are the key properties of 2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoic acid?
2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoic acid has a molecular weight of 683.71 g/mol, XLogP of 6.37, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoic acid is sourced from PubChem (CID 68911259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).