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

C33H33F3N6O5S — CID 57394529

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

2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide (PubChem CID 57394529) has the molecular formula C33H33F3N6O5S and a molecular weight of 682.73 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]benzamide.

Molecular Properties

• Compound Name: 2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide
• PubChem CID: 57394529
• Molecular Formula: C33H33F3N6O5S
• Molecular Weight: 682.73 g/mol
• Exact Mass: 682.22
• IUPAC Name: 2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide
• SMILES: Cc1nc(Oc2ccc(NS(C)(=O)=O)cc2)ccc1CN1CCC(N(C(=O)Nc2cc(C(N)=O)c(F)cc2F)c2cccc(F)c2)CC1
• InChI: InChI=1S/C33H33F3N6O5S/c1-20-21(6-11-31(38-20)47-26-9-7-23(8-10-26)40-48(2,45)46)19-41-14-12-24(13-15-41)42(25-5-3-4-22(34)16-25)33(44)39-30-17-27(32(37)43)28(35)18-29(30)36/h3-11,16-18,24,40H,12-15,19H2,1-2H3,(H2,37,43)(H,39,44)
• InChIKey: YCRSKOWDWNEKJU-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 146.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.73
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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]benzamide?

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]benzamide (CID 57394529) is 2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide.

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]benzamide?

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]benzamide is Cc1nc(Oc2ccc(NS(C)(=O)=O)cc2)ccc1CN1CCC(N(C(=O)Nc2cc(C(N)=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]benzamide?

The InChIKey is YCRSKOWDWNEKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N6O5S/c1-20-21(6-11-31(38-20)47-26-9-7-23(8-10-26)40-48(2,45)46)19-41-14-12-24(13-15-41)42(25-5-3-4-22(34)16-25)33(44)39-30-17-27(32(37)43)28(35)18-29(30)36/h3-11,16-18,24,40H,12-15,19H2,1-2H3,(H2,37,43)(H,39,44).

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]benzamide?

2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide has a molecular weight of 682.73 g/mol, XLogP of 5.77, 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]benzamide is sourced from PubChem (CID 57394529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).