3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-5-methoxy-4-[[(3R,6S)-6-[(sulfamoylamino)methyl]oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine

C27H27F2N5O6S — CID 164830447

About 3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-5-methoxy-4-[[(3R,6S)-6-[(sulfamoylamino)methyl]oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine

3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-5-methoxy-4-[[(3R,6S)-6-[(sulfamoylamino)methyl]oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 164830447) has the molecular formula C27H27F2N5O6S and a molecular weight of 587.61 g/mol. Its IUPAC name is 3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-5-methoxy-4-[[(3R,6S)-6-[(sulfamoylamino)methyl]oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-5-methoxy-4-[[(3R,6S)-6-[(sulfamoylamino)methyl]oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 164830447
• Molecular Formula: C27H27F2N5O6S
• Molecular Weight: 587.61 g/mol
• Exact Mass: 587.17
• IUPAC Name: 3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-5-methoxy-4-[[(3R,6S)-6-[(sulfamoylamino)methyl]oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine
• SMILES: COc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3F)c2c1N[C@@H]1CC[C@@H](CNS(N)(=O)=O)OC1
• InChI: InChI=1S/C27H27F2N5O6S/c1-38-23-13-32-27-24(25(23)34-15-6-7-17(39-14-15)11-33-41(30,36)37)19(12-31-27)26(35)18-9-8-16(10-21(18)29)40-22-5-3-2-4-20(22)28/h2-5,8-10,12-13,15,17,33H,6-7,11,14H2,1H3,(H2,30,36,37)(H2,31,32,34)/t15-,17+/m1/s1
• InChIKey: IMQPKKPBNYOJHX-WBVHZDCISA-N
• XLogP: 3.63
• TPSA: 157.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.61
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-5-methoxy-4-[[(3R,6S)-6-[(sulfamoylamino)methyl]oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-5-methoxy-4-[[(3R,6S)-6-[(sulfamoylamino)methyl]oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine (CID 164830447) is 3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-5-methoxy-4-[[(3R,6S)-6-[(sulfamoylamino)methyl]oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-5-methoxy-4-[[(3R,6S)-6-[(sulfamoylamino)methyl]oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-5-methoxy-4-[[(3R,6S)-6-[(sulfamoylamino)methyl]oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine is COc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3F)c2c1N[C@@H]1CC[C@@H](CNS(N)(=O)=O)OC1.

What is the InChIKey of 3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-5-methoxy-4-[[(3R,6S)-6-[(sulfamoylamino)methyl]oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is IMQPKKPBNYOJHX-WBVHZDCISA-N. The full InChI is InChI=1S/C27H27F2N5O6S/c1-38-23-13-32-27-24(25(23)34-15-6-7-17(39-14-15)11-33-41(30,36)37)19(12-31-27)26(35)18-9-8-16(10-21(18)29)40-22-5-3-2-4-20(22)28/h2-5,8-10,12-13,15,17,33H,6-7,11,14H2,1H3,(H2,30,36,37)(H2,31,32,34)/t15-,17+/m1/s1.

What are the key properties of 3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-5-methoxy-4-[[(3R,6S)-6-[(sulfamoylamino)methyl]oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine?

3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-5-methoxy-4-[[(3R,6S)-6-[(sulfamoylamino)methyl]oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 587.61 g/mol, XLogP of 3.63, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-5-methoxy-4-[[(3R,6S)-6-[(sulfamoylamino)methyl]oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 164830447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).