5-[[but-3-enyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide

C31H36F2N6O5S — CID 67335449

About 5-[[but-3-enyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide

5-[[but-3-enyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide (PubChem CID 67335449) has the molecular formula C31H36F2N6O5S and a molecular weight of 642.73 g/mol. Its IUPAC name is 5-[[but-3-enyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide.

Molecular Properties

• Compound Name: 5-[[but-3-enyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
• PubChem CID: 67335449
• Molecular Formula: C31H36F2N6O5S
• Molecular Weight: 642.73 g/mol
• Exact Mass: 642.24
• IUPAC Name: 5-[[but-3-enyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
• SMILES: C=CCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)nc2C)CC1
• InChI: InChI=1S/C31H36F2N6O5S/c1-4-5-14-39(31(41)36-28-17-25(30(34)40)26(32)18-27(28)33)23-12-15-38(16-13-23)19-21-6-11-29(35-20(21)2)44-24-9-7-22(8-10-24)37-45(3,42)43/h4,6-11,17-18,23,37H,1,5,12-16,19H2,2-3H3,(H2,34,40)(H,36,41)
• InChIKey: WAOGIMFCZMWMIL-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 146.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.73
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[but-3-enyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide?

The IUPAC name of 5-[[but-3-enyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide (CID 67335449) is 5-[[but-3-enyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide.

What is the SMILES notation for 5-[[but-3-enyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide?

The canonical SMILES for 5-[[but-3-enyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide is C=CCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)nc2C)CC1.

What is the InChIKey of 5-[[but-3-enyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide?

The InChIKey is WAOGIMFCZMWMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N6O5S/c1-4-5-14-39(31(41)36-28-17-25(30(34)40)26(32)18-27(28)33)23-12-15-38(16-13-23)19-21-6-11-29(35-20(21)2)44-24-9-7-22(8-10-24)37-45(3,42)43/h4,6-11,17-18,23,37H,1,5,12-16,19H2,2-3H3,(H2,34,40)(H,36,41).

What are the key properties of 5-[[but-3-enyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide?

5-[[but-3-enyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide has a molecular weight of 642.73 g/mol, XLogP of 5.01, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[but-3-enyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide is sourced from PubChem (CID 67335449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).