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

C26H24F2N4O5 — CID 164830545

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

[2-fluoro-4-[(3-fluoro-2-pyridinyl)oxy]phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 164830545) has the molecular formula C26H24F2N4O5 and a molecular weight of 510.50 g/mol. Its IUPAC name is [2-fluoro-4-[(3-fluoro-2-pyridinyl)oxy]phenyl]-[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-[(3-fluoro-2-pyridinyl)oxy]phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
• PubChem CID: 164830545
• Molecular Formula: C26H24F2N4O5
• Molecular Weight: 510.50 g/mol
• Exact Mass: 510.17
• IUPAC Name: [2-fluoro-4-[(3-fluoro-2-pyridinyl)oxy]phenyl]-[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(Oc4ncccc4F)cc3F)c2c1N[C@@H]1CC[C@@H](CO)OC1
• InChI: InChI=1S/C26H24F2N4O5/c1-35-21-11-31-25-22(23(21)32-14-4-5-16(12-33)36-13-14)18(10-30-25)24(34)17-7-6-15(9-20(17)28)37-26-19(27)3-2-8-29-26/h2-3,6-11,14,16,33H,4-5,12-13H2,1H3,(H2,30,31,32)/t14-,16+/m1/s1
• InChIKey: ODVWTHWPCLKKKW-ZBFHGGJFSA-N
• XLogP: 4.22
• TPSA: 118.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.50
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[(3-fluoro-2-pyridinyl)oxy]phenyl]-[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-[(3-fluoro-2-pyridinyl)oxy]phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 164830545) is [2-fluoro-4-[(3-fluoro-2-pyridinyl)oxy]phenyl]-[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-[(3-fluoro-2-pyridinyl)oxy]phenyl]-[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-[(3-fluoro-2-pyridinyl)oxy]phenyl]-[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(Oc4ncccc4F)cc3F)c2c1N[C@@H]1CC[C@@H](CO)OC1.

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

The InChIKey is ODVWTHWPCLKKKW-ZBFHGGJFSA-N. The full InChI is InChI=1S/C26H24F2N4O5/c1-35-21-11-31-25-22(23(21)32-14-4-5-16(12-33)36-13-14)18(10-30-25)24(34)17-7-6-15(9-20(17)28)37-26-19(27)3-2-8-29-26/h2-3,6-11,14,16,33H,4-5,12-13H2,1H3,(H2,30,31,32)/t14-,16+/m1/s1.

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

[2-fluoro-4-[(3-fluoro-2-pyridinyl)oxy]phenyl]-[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 510.50 g/mol, XLogP of 4.22, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-fluoro-4-[(3-fluoro-2-pyridinyl)oxy]phenyl]-[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 164830545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).