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

C26H24FN3O4 — CID 164830363

IUPAC(2-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESO=C(c1ccc(Oc2ccccc2)cc1F)c1c[nH]c2nccc(N[C@@H]3CC[C@@H](CO)OC3)c12
InChIInChI=1S/C26H24FN3O4/c27-22-12-18(34-17-4-2-1-3-5-17)8-9-20(22)25(32)21-13-29-26-24(21)23(10-11-28-26)30-16-6-7-19(14-31)33-15-16/h1-5,8-13,16,19,31H,6-7,14-15H2,(H2,28,29,30)/t16-,19+/m1/s1
InChIKeyOEHOTJWBVHZIDE-APWZRJJASA-N
MW461.49 g/mol
LogP4.68
Rot. Bonds7

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

(2-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 164830363) has the molecular formula C26H24FN3O4 and a molecular weight of 461.49 g/mol. Its IUPAC name is (2-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name(2-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID164830363
Molecular FormulaC26H24FN3O4
Molecular Weight461.49 g/mol
Exact Mass461.18
IUPAC Name(2-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESO=C(c1ccc(Oc2ccccc2)cc1F)c1c[nH]c2nccc(N[C@@H]3CC[C@@H](CO)OC3)c12
InChIInChI=1S/C26H24FN3O4/c27-22-12-18(34-17-4-2-1-3-5-17)8-9-20(22)25(32)21-13-29-26-24(21)23(10-11-28-26)30-16-6-7-19(14-31)33-15-16/h1-5,8-13,16,19,31H,6-7,14-15H2,(H2,28,29,30)/t16-,19+/m1/s1
InChIKeyOEHOTJWBVHZIDE-APWZRJJASA-N
XLogP4.68
TPSA96.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of (2-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 164830363) is (2-fluoro-4-phenoxyphenyl)-[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-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for (2-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is O=C(c1ccc(Oc2ccccc2)cc1F)c1c[nH]c2nccc(N[C@@H]3CC[C@@H](CO)OC3)c12.
What is the InChIKey of (2-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is OEHOTJWBVHZIDE-APWZRJJASA-N. The full InChI is InChI=1S/C26H24FN3O4/c27-22-12-18(34-17-4-2-1-3-5-17)8-9-20(22)25(32)21-13-29-26-24(21)23(10-11-28-26)30-16-6-7-19(14-31)33-15-16/h1-5,8-13,16,19,31H,6-7,14-15H2,(H2,28,29,30)/t16-,19+/m1/s1.
What are the key properties of (2-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
(2-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 461.49 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 164830363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).