2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-N-propan-2-ylbenzamide

C36H39F3N6O5S — CID 71589917

About 2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-N-propan-2-ylbenzamide

2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-N-propan-2-ylbenzamide (PubChem CID 71589917) has the molecular formula C36H39F3N6O5S and a molecular weight of 724.81 g/mol. Its IUPAC name is 2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-N-propan-2-ylbenzamide
• PubChem CID: 71589917
• Molecular Formula: C36H39F3N6O5S
• Molecular Weight: 724.81 g/mol
• Exact Mass: 724.27
• IUPAC Name: 2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-N-propan-2-ylbenzamide
• SMILES: Cc1nc(Oc2ccc(NS(C)(=O)=O)cc2)ccc1CN1CCC(N(C(=O)Nc2cc(C(=O)NC(C)C)c(F)cc2F)c2cccc(F)c2)CC1
• InChI: InChI=1S/C36H39F3N6O5S/c1-22(2)40-35(46)30-19-33(32(39)20-31(30)38)42-36(47)45(28-7-5-6-25(37)18-28)27-14-16-44(17-15-27)21-24-8-13-34(41-23(24)3)50-29-11-9-26(10-12-29)43-51(4,48)49/h5-13,18-20,22,27,43H,14-17,21H2,1-4H3,(H,40,46)(H,42,47)
• InChIKey: KIVYXMVXHYFCLJ-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 132.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.81
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-N-propan-2-ylbenzamide?

The IUPAC name of 2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-N-propan-2-ylbenzamide (CID 71589917) is 2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-N-propan-2-ylbenzamide.

What is the SMILES notation for 2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-N-propan-2-ylbenzamide?

The canonical SMILES for 2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-N-propan-2-ylbenzamide is Cc1nc(Oc2ccc(NS(C)(=O)=O)cc2)ccc1CN1CCC(N(C(=O)Nc2cc(C(=O)NC(C)C)c(F)cc2F)c2cccc(F)c2)CC1.

What is the InChIKey of 2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-N-propan-2-ylbenzamide?

The InChIKey is KIVYXMVXHYFCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F3N6O5S/c1-22(2)40-35(46)30-19-33(32(39)20-31(30)38)42-36(47)45(28-7-5-6-25(37)18-28)27-14-16-44(17-15-27)21-24-8-13-34(41-23(24)3)50-29-11-9-26(10-12-29)43-51(4,48)49/h5-13,18-20,22,27,43H,14-17,21H2,1-4H3,(H,40,46)(H,42,47).

What are the key properties of 2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-N-propan-2-ylbenzamide?

2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-N-propan-2-ylbenzamide has a molecular weight of 724.81 g/mol, XLogP of 6.81, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 71589917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).