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

C34H44F2N6O5S — CID 67335934

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

5-[[butyl-[1-[[6-[4-(methanesulfonamidomethyl)phenoxy]-2-propan-2-yl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide (PubChem CID 67335934) has the molecular formula C34H44F2N6O5S and a molecular weight of 686.83 g/mol. Its IUPAC name is 5-[[butyl-[1-[[6-[4-(methanesulfonamidomethyl)phenoxy]-2-propan-2-yl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide.

Molecular Properties

• Compound Name: 5-[[butyl-[1-[[6-[4-(methanesulfonamidomethyl)phenoxy]-2-propan-2-yl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
• PubChem CID: 67335934
• Molecular Formula: C34H44F2N6O5S
• Molecular Weight: 686.83 g/mol
• Exact Mass: 686.31
• IUPAC Name: 5-[[butyl-[1-[[6-[4-(methanesulfonamidomethyl)phenoxy]-2-propan-2-yl-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(CNS(C)(=O)=O)cc3)nc2C(C)C)CC1
• InChI: InChI=1S/C34H44F2N6O5S/c1-5-6-15-42(34(44)39-30-18-27(33(37)43)28(35)19-29(30)36)25-13-16-41(17-14-25)21-24-9-12-31(40-32(24)22(2)3)47-26-10-7-23(8-11-26)20-38-48(4,45)46/h7-12,18-19,22,25,38H,5-6,13-17,20-21H2,1-4H3,(H2,37,43)(H,39,44)
• InChIKey: ABXJMCUHTUYFCM-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 146.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.83
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[[butyl-[1-[[6-[4-(methanesulfonamidomethyl)phenoxy]-2-propan-2-yl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide (CID 67335934) is 5-[[butyl-[1-[[6-[4-(methanesulfonamidomethyl)phenoxy]-2-propan-2-yl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide.

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

The canonical SMILES for 5-[[butyl-[1-[[6-[4-(methanesulfonamidomethyl)phenoxy]-2-propan-2-yl-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(CNS(C)(=O)=O)cc3)nc2C(C)C)CC1.

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

The InChIKey is ABXJMCUHTUYFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44F2N6O5S/c1-5-6-15-42(34(44)39-30-18-27(33(37)43)28(35)19-29(30)36)25-13-16-41(17-14-25)21-24-9-12-31(40-32(24)22(2)3)47-26-10-7-23(8-11-26)20-38-48(4,45)46/h7-12,18-19,22,25,38H,5-6,13-17,20-21H2,1-4H3,(H2,37,43)(H,39,44).

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

5-[[butyl-[1-[[6-[4-(methanesulfonamidomethyl)phenoxy]-2-propan-2-yl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide has a molecular weight of 686.83 g/mol, XLogP of 5.72, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[butyl-[1-[[6-[4-(methanesulfonamidomethyl)phenoxy]-2-propan-2-yl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide is sourced from PubChem (CID 67335934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).