N-[[(2S,5R)-5-[[3-[4-(2,6-difluorophenoxy)-2-fluorobenzoyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methyl]propane-2-sulfonamide

C29H28F4N4O5S — CID 170538607

About N-[[(2S,5R)-5-[[3-[4-(2,6-difluorophenoxy)-2-fluorobenzoyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methyl]propane-2-sulfonamide

N-[[(2S,5R)-5-[[3-[4-(2,6-difluorophenoxy)-2-fluorobenzoyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methyl]propane-2-sulfonamide (PubChem CID 170538607) has the molecular formula C29H28F4N4O5S and a molecular weight of 620.63 g/mol. Its IUPAC name is N-[[(2S,5R)-5-[[3-[4-(2,6-difluorophenoxy)-2-fluorobenzoyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methyl]propane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[[(2S,5R)-5-[[3-[4-(2,6-difluorophenoxy)-2-fluorobenzoyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methyl]propane-2-sulfonamide
• PubChem CID: 170538607
• Molecular Formula: C29H28F4N4O5S
• Molecular Weight: 620.63 g/mol
• Exact Mass: 620.17
• IUPAC Name: N-[[(2S,5R)-5-[[3-[4-(2,6-difluorophenoxy)-2-fluorobenzoyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methyl]propane-2-sulfonamide
• SMILES: CC(C)S(=O)(=O)NC[C@@H]1CC[C@@H](Nc2c(F)cnc3[nH]cc(C(=O)c4ccc(Oc5c(F)cccc5F)cc4F)c23)CO1
• InChI: InChI=1S/C29H28F4N4O5S/c1-15(2)43(39,40)36-11-18-7-6-16(14-41-18)37-26-24(33)13-35-29-25(26)20(12-34-29)27(38)19-9-8-17(10-23(19)32)42-28-21(30)4-3-5-22(28)31/h3-5,8-10,12-13,15-16,18,36H,6-7,11,14H2,1-2H3,(H2,34,35,37)/t16-,18+/m1/s1
• InChIKey: MXGYWPKUFFMWQU-AEFFLSMTSA-N
• XLogP: 5.43
• TPSA: 122.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.63
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5R)-5-[[3-[4-(2,6-difluorophenoxy)-2-fluorobenzoyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methyl]propane-2-sulfonamide?

The IUPAC name of N-[[(2S,5R)-5-[[3-[4-(2,6-difluorophenoxy)-2-fluorobenzoyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methyl]propane-2-sulfonamide (CID 170538607) is N-[[(2S,5R)-5-[[3-[4-(2,6-difluorophenoxy)-2-fluorobenzoyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methyl]propane-2-sulfonamide.

What is the SMILES notation for N-[[(2S,5R)-5-[[3-[4-(2,6-difluorophenoxy)-2-fluorobenzoyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methyl]propane-2-sulfonamide?

The canonical SMILES for N-[[(2S,5R)-5-[[3-[4-(2,6-difluorophenoxy)-2-fluorobenzoyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NC[C@@H]1CC[C@@H](Nc2c(F)cnc3[nH]cc(C(=O)c4ccc(Oc5c(F)cccc5F)cc4F)c23)CO1.

What is the InChIKey of N-[[(2S,5R)-5-[[3-[4-(2,6-difluorophenoxy)-2-fluorobenzoyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methyl]propane-2-sulfonamide?

The InChIKey is MXGYWPKUFFMWQU-AEFFLSMTSA-N. The full InChI is InChI=1S/C29H28F4N4O5S/c1-15(2)43(39,40)36-11-18-7-6-16(14-41-18)37-26-24(33)13-35-29-25(26)20(12-34-29)27(38)19-9-8-17(10-23(19)32)42-28-21(30)4-3-5-22(28)31/h3-5,8-10,12-13,15-16,18,36H,6-7,11,14H2,1-2H3,(H2,34,35,37)/t16-,18+/m1/s1.

What are the key properties of N-[[(2S,5R)-5-[[3-[4-(2,6-difluorophenoxy)-2-fluorobenzoyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methyl]propane-2-sulfonamide?

N-[[(2S,5R)-5-[[3-[4-(2,6-difluorophenoxy)-2-fluorobenzoyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methyl]propane-2-sulfonamide has a molecular weight of 620.63 g/mol, XLogP of 5.43, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S,5R)-5-[[3-[4-(2,6-difluorophenoxy)-2-fluorobenzoyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methyl]propane-2-sulfonamide is sourced from PubChem (CID 170538607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).