[4-amino-5-[(2S)-2-(hydroxymethyl)oxan-4-yl]oxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-chloro-4-(2-fluorophenoxy)phenyl]methanone

C26H23ClFN3O5 — CID 155366951

About [4-amino-5-[(2S)-2-(hydroxymethyl)oxan-4-yl]oxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-chloro-4-(2-fluorophenoxy)phenyl]methanone

[4-amino-5-[(2S)-2-(hydroxymethyl)oxan-4-yl]oxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-chloro-4-(2-fluorophenoxy)phenyl]methanone (PubChem CID 155366951) has the molecular formula C26H23ClFN3O5 and a molecular weight of 511.94 g/mol. Its IUPAC name is [4-amino-5-[(2S)-2-(hydroxymethyl)oxan-4-yl]oxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-chloro-4-(2-fluorophenoxy)phenyl]methanone.

Molecular Properties

• Compound Name: [4-amino-5-[(2S)-2-(hydroxymethyl)oxan-4-yl]oxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-chloro-4-(2-fluorophenoxy)phenyl]methanone
• PubChem CID: 155366951
• Molecular Formula: C26H23ClFN3O5
• Molecular Weight: 511.94 g/mol
• Exact Mass: 511.13
• IUPAC Name: [4-amino-5-[(2S)-2-(hydroxymethyl)oxan-4-yl]oxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-chloro-4-(2-fluorophenoxy)phenyl]methanone
• SMILES: Nc1c(OC2CCO[C@H](CO)C2)cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3Cl)c12
• InChI: InChI=1S/C26H23ClFN3O5/c27-19-10-14(35-21-4-2-1-3-20(21)28)5-6-17(19)25(33)18-11-30-26-23(18)24(29)22(12-31-26)36-15-7-8-34-16(9-15)13-32/h1-6,10-12,15-16,32H,7-9,13H2,(H3,29,30,31)/t15?,16-/m0/s1
• InChIKey: KPMRMYFULOEEBG-LYKKTTPLSA-N
• XLogP: 4.88
• TPSA: 119.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.94
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-amino-5-[(2S)-2-(hydroxymethyl)oxan-4-yl]oxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-chloro-4-(2-fluorophenoxy)phenyl]methanone?

The IUPAC name of [4-amino-5-[(2S)-2-(hydroxymethyl)oxan-4-yl]oxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-chloro-4-(2-fluorophenoxy)phenyl]methanone (CID 155366951) is [4-amino-5-[(2S)-2-(hydroxymethyl)oxan-4-yl]oxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-chloro-4-(2-fluorophenoxy)phenyl]methanone.

What is the SMILES notation for [4-amino-5-[(2S)-2-(hydroxymethyl)oxan-4-yl]oxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-chloro-4-(2-fluorophenoxy)phenyl]methanone?

The canonical SMILES for [4-amino-5-[(2S)-2-(hydroxymethyl)oxan-4-yl]oxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-chloro-4-(2-fluorophenoxy)phenyl]methanone is Nc1c(OC2CCO[C@H](CO)C2)cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3Cl)c12.

What is the InChIKey of [4-amino-5-[(2S)-2-(hydroxymethyl)oxan-4-yl]oxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-chloro-4-(2-fluorophenoxy)phenyl]methanone?

The InChIKey is KPMRMYFULOEEBG-LYKKTTPLSA-N. The full InChI is InChI=1S/C26H23ClFN3O5/c27-19-10-14(35-21-4-2-1-3-20(21)28)5-6-17(19)25(33)18-11-30-26-23(18)24(29)22(12-31-26)36-15-7-8-34-16(9-15)13-32/h1-6,10-12,15-16,32H,7-9,13H2,(H3,29,30,31)/t15?,16-/m0/s1.

What are the key properties of [4-amino-5-[(2S)-2-(hydroxymethyl)oxan-4-yl]oxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-chloro-4-(2-fluorophenoxy)phenyl]methanone?

[4-amino-5-[(2S)-2-(hydroxymethyl)oxan-4-yl]oxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-chloro-4-(2-fluorophenoxy)phenyl]methanone has a molecular weight of 511.94 g/mol, XLogP of 4.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-5-[(2S)-2-(hydroxymethyl)oxan-4-yl]oxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2-chloro-4-(2-fluorophenoxy)phenyl]methanone is sourced from PubChem (CID 155366951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).