5-[[butyl-[1-[[6-[[5-(methylsulfonylmethyl)-2-pyridinyl]oxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide

C30H36F2N6O5S — CID 58320553

About 5-[[butyl-[1-[[6-[[5-(methylsulfonylmethyl)-2-pyridinyl]oxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide

5-[[butyl-[1-[[6-[[5-(methylsulfonylmethyl)-2-pyridinyl]oxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide (PubChem CID 58320553) has the molecular formula C30H36F2N6O5S and a molecular weight of 630.72 g/mol. Its IUPAC name is 5-[[butyl-[1-[[6-[[5-(methylsulfonylmethyl)-2-pyridinyl]oxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide.

Molecular Properties

• Compound Name: 5-[[butyl-[1-[[6-[[5-(methylsulfonylmethyl)-2-pyridinyl]oxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
• PubChem CID: 58320553
• Molecular Formula: C30H36F2N6O5S
• Molecular Weight: 630.72 g/mol
• Exact Mass: 630.24
• IUPAC Name: 5-[[butyl-[1-[[6-[[5-(methylsulfonylmethyl)-2-pyridinyl]oxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
• SMILES: CCCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(CS(C)(=O)=O)cn3)nc2)CC1
• InChI: InChI=1S/C30H36F2N6O5S/c1-3-4-11-38(30(40)36-26-14-23(29(33)39)24(31)15-25(26)32)22-9-12-37(13-10-22)18-20-5-7-27(34-16-20)43-28-8-6-21(17-35-28)19-44(2,41)42/h5-8,14-17,22H,3-4,9-13,18-19H2,1-2H3,(H2,33,39)(H,36,40)
• InChIKey: DSLYNMJQLQBYGA-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 147.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.72
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[butyl-[1-[[6-[[5-(methylsulfonylmethyl)-2-pyridinyl]oxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide?

The IUPAC name of 5-[[butyl-[1-[[6-[[5-(methylsulfonylmethyl)-2-pyridinyl]oxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide (CID 58320553) is 5-[[butyl-[1-[[6-[[5-(methylsulfonylmethyl)-2-pyridinyl]oxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide.

What is the SMILES notation for 5-[[butyl-[1-[[6-[[5-(methylsulfonylmethyl)-2-pyridinyl]oxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide?

The canonical SMILES for 5-[[butyl-[1-[[6-[[5-(methylsulfonylmethyl)-2-pyridinyl]oxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide is CCCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(CS(C)(=O)=O)cn3)nc2)CC1.

What is the InChIKey of 5-[[butyl-[1-[[6-[[5-(methylsulfonylmethyl)-2-pyridinyl]oxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide?

The InChIKey is DSLYNMJQLQBYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N6O5S/c1-3-4-11-38(30(40)36-26-14-23(29(33)39)24(31)15-25(26)32)22-9-12-37(13-10-22)18-20-5-7-27(34-16-20)43-28-8-6-21(17-35-28)19-44(2,41)42/h5-8,14-17,22H,3-4,9-13,18-19H2,1-2H3,(H2,33,39)(H,36,40).

What are the key properties of 5-[[butyl-[1-[[6-[[5-(methylsulfonylmethyl)-2-pyridinyl]oxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide?

5-[[butyl-[1-[[6-[[5-(methylsulfonylmethyl)-2-pyridinyl]oxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide has a molecular weight of 630.72 g/mol, XLogP of 4.49, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[butyl-[1-[[6-[[5-(methylsulfonylmethyl)-2-pyridinyl]oxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide is sourced from PubChem (CID 58320553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).