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

C28H27ClFN3O5 — CID 164830473

About [2-chloro-4-(2-fluorophenoxy)phenyl]-[5-ethoxy-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-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 164830473) has the molecular formula C28H27ClFN3O5 and a molecular weight of 539.99 g/mol. Its IUPAC name is [2-chloro-4-(2-fluorophenoxy)phenyl]-[5-ethoxy-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-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
• PubChem CID: 164830473
• Molecular Formula: C28H27ClFN3O5
• Molecular Weight: 539.99 g/mol
• Exact Mass: 539.16
• IUPAC Name: [2-chloro-4-(2-fluorophenoxy)phenyl]-[5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
• SMILES: CCOc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3Cl)c2c1N[C@@H]1CC[C@@H](CO)OC1
• InChI: InChI=1S/C28H27ClFN3O5/c1-2-36-24-13-32-28-25(26(24)33-16-7-8-18(14-34)37-15-16)20(12-31-28)27(35)19-10-9-17(11-21(19)29)38-23-6-4-3-5-22(23)30/h3-6,9-13,16,18,34H,2,7-8,14-15H2,1H3,(H2,31,32,33)/t16-,18+/m1/s1
• InChIKey: TUXAZGVXNNEPAC-AEFFLSMTSA-N
• XLogP: 5.73
• TPSA: 105.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.99
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(2-fluorophenoxy)phenyl]-[5-ethoxy-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-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 164830473) is [2-chloro-4-(2-fluorophenoxy)phenyl]-[5-ethoxy-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-ethoxy-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-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is CCOc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3Cl)c2c1N[C@@H]1CC[C@@H](CO)OC1.

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

The InChIKey is TUXAZGVXNNEPAC-AEFFLSMTSA-N. The full InChI is InChI=1S/C28H27ClFN3O5/c1-2-36-24-13-32-28-25(26(24)33-16-7-8-18(14-34)37-15-16)20(12-31-28)27(35)19-10-9-17(11-21(19)29)38-23-6-4-3-5-22(23)30/h3-6,9-13,16,18,34H,2,7-8,14-15H2,1H3,(H2,31,32,33)/t16-,18+/m1/s1.

What are the key properties of [2-chloro-4-(2-fluorophenoxy)phenyl]-[5-ethoxy-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-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 539.99 g/mol, XLogP of 5.73, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-(2-fluorophenoxy)phenyl]-[5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 164830473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).