[2-chloro-4-(2-fluorophenoxy)phenyl]-[5-hydroxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

C26H23ClFN3O5 — CID 164830357

About [2-chloro-4-(2-fluorophenoxy)phenyl]-[5-hydroxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

[2-chloro-4-(2-fluorophenoxy)phenyl]-[5-hydroxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 164830357) has the molecular formula C26H23ClFN3O5 and a molecular weight of 511.94 g/mol. Its IUPAC name is [2-chloro-4-(2-fluorophenoxy)phenyl]-[5-hydroxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

• Compound Name: [2-chloro-4-(2-fluorophenoxy)phenyl]-[5-hydroxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
• PubChem CID: 164830357
• Molecular Formula: C26H23ClFN3O5
• Molecular Weight: 511.94 g/mol
• Exact Mass: 511.13
• IUPAC Name: [2-chloro-4-(2-fluorophenoxy)phenyl]-[5-hydroxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
• SMILES: O=C(c1ccc(Oc2ccccc2F)cc1Cl)c1c[nH]c2ncc(O)c(N[C@@H]3CC[C@@H](CO)OC3)c12
• InChI: InChI=1S/C26H23ClFN3O5/c27-19-9-15(36-22-4-2-1-3-20(22)28)7-8-17(19)25(34)18-10-29-26-23(18)24(21(33)11-30-26)31-14-5-6-16(12-32)35-13-14/h1-4,7-11,14,16,32-33H,5-6,12-13H2,(H2,29,30,31)/t14-,16+/m1/s1
• InChIKey: WVUFGQZOOIKQAD-ZBFHGGJFSA-N
• XLogP: 5.04
• TPSA: 116.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.94
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(2-fluorophenoxy)phenyl]-[5-hydroxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?

The IUPAC name of [2-chloro-4-(2-fluorophenoxy)phenyl]-[5-hydroxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 164830357) is [2-chloro-4-(2-fluorophenoxy)phenyl]-[5-hydroxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

What is the SMILES notation for [2-chloro-4-(2-fluorophenoxy)phenyl]-[5-hydroxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?

The canonical SMILES for [2-chloro-4-(2-fluorophenoxy)phenyl]-[5-hydroxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is O=C(c1ccc(Oc2ccccc2F)cc1Cl)c1c[nH]c2ncc(O)c(N[C@@H]3CC[C@@H](CO)OC3)c12.

What is the InChIKey of [2-chloro-4-(2-fluorophenoxy)phenyl]-[5-hydroxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?

The InChIKey is WVUFGQZOOIKQAD-ZBFHGGJFSA-N. The full InChI is InChI=1S/C26H23ClFN3O5/c27-19-9-15(36-22-4-2-1-3-20(22)28)7-8-17(19)25(34)18-10-29-26-23(18)24(21(33)11-30-26)31-14-5-6-16(12-32)35-13-14/h1-4,7-11,14,16,32-33H,5-6,12-13H2,(H2,29,30,31)/t14-,16+/m1/s1.

What are the key properties of [2-chloro-4-(2-fluorophenoxy)phenyl]-[5-hydroxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?

[2-chloro-4-(2-fluorophenoxy)phenyl]-[5-hydroxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 511.94 g/mol, XLogP of 5.04, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-(2-fluorophenoxy)phenyl]-[5-hydroxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 164830357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).