(2-fluoro-4-pyridin-2-yloxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

C26H25FN4O5 — CID 164830469

About (2-fluoro-4-pyridin-2-yloxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

(2-fluoro-4-pyridin-2-yloxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 164830469) has the molecular formula C26H25FN4O5 and a molecular weight of 492.51 g/mol. Its IUPAC name is (2-fluoro-4-pyridin-2-yloxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

• Compound Name: (2-fluoro-4-pyridin-2-yloxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
• PubChem CID: 164830469
• Molecular Formula: C26H25FN4O5
• Molecular Weight: 492.51 g/mol
• Exact Mass: 492.18
• IUPAC Name: (2-fluoro-4-pyridin-2-yloxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
• SMILES: COc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccn4)cc3F)c2c1N[C@@H]1CC[C@@H](CO)OC1
• InChI: InChI=1S/C26H25FN4O5/c1-34-21-12-30-26-23(24(21)31-15-5-6-17(13-32)35-14-15)19(11-29-26)25(33)18-8-7-16(10-20(18)27)36-22-4-2-3-9-28-22/h2-4,7-12,15,17,32H,5-6,13-14H2,1H3,(H2,29,30,31)/t15-,17+/m1/s1
• InChIKey: CGRPHNNUROCYMG-WBVHZDCISA-N
• XLogP: 4.08
• TPSA: 118.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.51
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2-fluoro-4-pyridin-2-yloxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 164830469) is (2-fluoro-4-pyridin-2-yloxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

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

The canonical SMILES for (2-fluoro-4-pyridin-2-yloxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is COc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccn4)cc3F)c2c1N[C@@H]1CC[C@@H](CO)OC1.

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

The InChIKey is CGRPHNNUROCYMG-WBVHZDCISA-N. The full InChI is InChI=1S/C26H25FN4O5/c1-34-21-12-30-26-23(24(21)31-15-5-6-17(13-32)35-14-15)19(11-29-26)25(33)18-8-7-16(10-20(18)27)36-22-4-2-3-9-28-22/h2-4,7-12,15,17,32H,5-6,13-14H2,1H3,(H2,29,30,31)/t15-,17+/m1/s1.

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

(2-fluoro-4-pyridin-2-yloxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 492.51 g/mol, XLogP of 4.08, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2-fluoro-4-pyridin-2-yloxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 164830469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).