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

C30H34F2N6O5S — CID 67336356

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

5-[[but-3-enyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide (PubChem CID 67336356) has the molecular formula C30H34F2N6O5S and a molecular weight of 628.70 g/mol. Its IUPAC name is 5-[[but-3-enyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide.

Molecular Properties

• Compound Name: 5-[[but-3-enyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
• PubChem CID: 67336356
• Molecular Formula: C30H34F2N6O5S
• Molecular Weight: 628.70 g/mol
• Exact Mass: 628.23
• IUPAC Name: 5-[[but-3-enyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-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)nc2)CC1
• InChI: InChI=1S/C30H34F2N6O5S/c1-3-4-13-38(30(40)35-27-16-24(29(33)39)25(31)17-26(27)32)22-11-14-37(15-12-22)19-20-5-10-28(34-18-20)43-23-8-6-21(7-9-23)36-44(2,41)42/h3,5-10,16-18,22,36H,1,4,11-15,19H2,2H3,(H2,33,39)(H,35,40)
• InChIKey: AUPNIKZRKSTYDJ-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 146.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.70
LogP ≤ 5	4.70
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]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide?

The IUPAC name of 5-[[but-3-enyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide (CID 67336356) is 5-[[but-3-enyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-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]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide?

The canonical SMILES for 5-[[but-3-enyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-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)nc2)CC1.

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

The InChIKey is AUPNIKZRKSTYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N6O5S/c1-3-4-13-38(30(40)35-27-16-24(29(33)39)25(31)17-26(27)32)22-11-14-37(15-12-22)19-20-5-10-28(34-18-20)43-23-8-6-21(7-9-23)36-44(2,41)42/h3,5-10,16-18,22,36H,1,4,11-15,19H2,2H3,(H2,33,39)(H,35,40).

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

5-[[but-3-enyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide has a molecular weight of 628.70 g/mol, XLogP of 4.70, 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]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide is sourced from PubChem (CID 67336356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).