[6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

C26H25FN4O4 — CID 164830531

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

[6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 164830531) has the molecular formula C26H25FN4O4 and a molecular weight of 476.51 g/mol. Its IUPAC name is [6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

• Compound Name: [6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
• PubChem CID: 164830531
• Molecular Formula: C26H25FN4O4
• Molecular Weight: 476.51 g/mol
• Exact Mass: 476.19
• IUPAC Name: [6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
• SMILES: Cc1nc(Oc2ccccc2F)ccc1C(=O)c1c[nH]c2nccc(N[C@@H]3CC[C@@H](CO)OC3)c12
• InChI: InChI=1S/C26H25FN4O4/c1-15-18(8-9-23(30-15)35-22-5-3-2-4-20(22)27)25(33)19-12-29-26-24(19)21(10-11-28-26)31-16-6-7-17(13-32)34-14-16/h2-5,8-12,16-17,32H,6-7,13-14H2,1H3,(H2,28,29,31)/t16-,17+/m1/s1
• InChIKey: AJSIVVASLICHDK-SJORKVTESA-N
• XLogP: 4.38
• TPSA: 109.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.51
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 164830531) is [6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

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

The canonical SMILES for [6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is Cc1nc(Oc2ccccc2F)ccc1C(=O)c1c[nH]c2nccc(N[C@@H]3CC[C@@H](CO)OC3)c12.

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

The InChIKey is AJSIVVASLICHDK-SJORKVTESA-N. The full InChI is InChI=1S/C26H25FN4O4/c1-15-18(8-9-23(30-15)35-22-5-3-2-4-20(22)27)25(33)19-12-29-26-24(19)21(10-11-28-26)31-16-6-7-17(13-32)34-14-16/h2-5,8-12,16-17,32H,6-7,13-14H2,1H3,(H2,28,29,31)/t16-,17+/m1/s1.

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

[6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 476.51 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 164830531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).