N-[[(2S,5R)-5-[[5-fluoro-3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methyl]methanesulfonamide

C27H25F3N4O5S — CID 170538611

About N-[[(2S,5R)-5-[[5-fluoro-3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methyl]methanesulfonamide

N-[[(2S,5R)-5-[[5-fluoro-3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methyl]methanesulfonamide (PubChem CID 170538611) has the molecular formula C27H25F3N4O5S and a molecular weight of 574.58 g/mol. Its IUPAC name is N-[[(2S,5R)-5-[[5-fluoro-3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[(2S,5R)-5-[[5-fluoro-3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methyl]methanesulfonamide
• PubChem CID: 170538611
• Molecular Formula: C27H25F3N4O5S
• Molecular Weight: 574.58 g/mol
• Exact Mass: 574.15
• IUPAC Name: N-[[(2S,5R)-5-[[5-fluoro-3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methyl]methanesulfonamide
• SMILES: CS(=O)(=O)NC[C@@H]1CC[C@@H](Nc2c(F)cnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5F)cc4F)c23)CO1
• InChI: InChI=1S/C27H25F3N4O5S/c1-40(36,37)33-11-17-7-6-15(14-38-17)34-25-22(30)13-32-27-24(25)19(12-31-27)26(35)18-9-8-16(10-21(18)29)39-23-5-3-2-4-20(23)28/h2-5,8-10,12-13,15,17,33H,6-7,11,14H2,1H3,(H2,31,32,34)/t15-,17+/m1/s1
• InChIKey: IYWHVUSENZISRC-WBVHZDCISA-N
• XLogP: 4.51
• TPSA: 122.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.58
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5R)-5-[[5-fluoro-3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methyl]methanesulfonamide?

The IUPAC name of N-[[(2S,5R)-5-[[5-fluoro-3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methyl]methanesulfonamide (CID 170538611) is N-[[(2S,5R)-5-[[5-fluoro-3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methyl]methanesulfonamide.

What is the SMILES notation for N-[[(2S,5R)-5-[[5-fluoro-3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methyl]methanesulfonamide?

The canonical SMILES for N-[[(2S,5R)-5-[[5-fluoro-3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methyl]methanesulfonamide is CS(=O)(=O)NC[C@@H]1CC[C@@H](Nc2c(F)cnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5F)cc4F)c23)CO1.

What is the InChIKey of N-[[(2S,5R)-5-[[5-fluoro-3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methyl]methanesulfonamide?

The InChIKey is IYWHVUSENZISRC-WBVHZDCISA-N. The full InChI is InChI=1S/C27H25F3N4O5S/c1-40(36,37)33-11-17-7-6-15(14-38-17)34-25-22(30)13-32-27-24(25)19(12-31-27)26(35)18-9-8-16(10-21(18)29)39-23-5-3-2-4-20(23)28/h2-5,8-10,12-13,15,17,33H,6-7,11,14H2,1H3,(H2,31,32,34)/t15-,17+/m1/s1.

What are the key properties of N-[[(2S,5R)-5-[[5-fluoro-3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methyl]methanesulfonamide?

N-[[(2S,5R)-5-[[5-fluoro-3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methyl]methanesulfonamide has a molecular weight of 574.58 g/mol, XLogP of 4.51, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S,5R)-5-[[5-fluoro-3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 170538611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).