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

C33H34F2N6O5S — CID 71010912

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

2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide (PubChem CID 71010912) has the molecular formula C33H34F2N6O5S and a molecular weight of 664.74 g/mol. Its IUPAC name is 2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide.

Molecular Properties

• Compound Name: 2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide
• PubChem CID: 71010912
• Molecular Formula: C33H34F2N6O5S
• Molecular Weight: 664.74 g/mol
• Exact Mass: 664.23
• IUPAC Name: 2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide
• SMILES: Cc1nc(Oc2ccc(NS(C)(=O)=O)cc2)ccc1CN1CCC(N(C(=O)Nc2cc(C(N)=O)c(F)cc2F)c2ccccc2)CC1
• InChI: InChI=1S/C33H34F2N6O5S/c1-21-22(8-13-31(37-21)46-26-11-9-23(10-12-26)39-47(2,44)45)20-40-16-14-25(15-17-40)41(24-6-4-3-5-7-24)33(43)38-30-18-27(32(36)42)28(34)19-29(30)35/h3-13,18-19,25,39H,14-17,20H2,1-2H3,(H2,36,42)(H,38,43)
• InChIKey: HXSDVKNQWHULTC-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 146.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.74
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide?

The IUPAC name of 2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide (CID 71010912) is 2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide.

What is the SMILES notation for 2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide?

The canonical SMILES for 2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide is Cc1nc(Oc2ccc(NS(C)(=O)=O)cc2)ccc1CN1CCC(N(C(=O)Nc2cc(C(N)=O)c(F)cc2F)c2ccccc2)CC1.

What is the InChIKey of 2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide?

The InChIKey is HXSDVKNQWHULTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N6O5S/c1-21-22(8-13-31(37-21)46-26-11-9-23(10-12-26)39-47(2,44)45)20-40-16-14-25(15-17-40)41(24-6-4-3-5-7-24)33(43)38-30-18-27(32(36)42)28(34)19-29(30)35/h3-13,18-19,25,39H,14-17,20H2,1-2H3,(H2,36,42)(H,38,43).

What are the key properties of 2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide?

2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide has a molecular weight of 664.74 g/mol, XLogP of 5.63, 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-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide is sourced from PubChem (CID 71010912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).