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

C26H24F2N4O4 — CID 164830383

IUPAC[5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]methanone
SMILESCc1nc(Oc2ccccc2F)ccc1C(=O)c1c[nH]c2ncc(F)c(N[C@@H]3CC[C@@H](CO)OC3)c12
InChIInChI=1S/C26H24F2N4O4/c1-14-17(8-9-22(31-14)36-21-5-3-2-4-19(21)27)25(34)18-10-29-26-23(18)24(20(28)11-30-26)32-15-6-7-16(12-33)35-13-15/h2-5,8-11,15-16,33H,6-7,12-13H2,1H3,(H2,29,30,32)/t15-,16+/m1/s1
InChIKeyFDMFWXZIPOUPBR-CVEARBPZSA-N
MW494.50 g/mol
LogP4.52
Rot. Bonds7

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

[5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]methanone (PubChem CID 164830383) has the molecular formula C26H24F2N4O4 and a molecular weight of 494.50 g/mol. Its IUPAC name is [5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]methanone.

Molecular Properties

Compound Name[5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]methanone
PubChem CID164830383
Molecular FormulaC26H24F2N4O4
Molecular Weight494.50 g/mol
Exact Mass494.18
IUPAC Name[5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]methanone
SMILESCc1nc(Oc2ccccc2F)ccc1C(=O)c1c[nH]c2ncc(F)c(N[C@@H]3CC[C@@H](CO)OC3)c12
InChIInChI=1S/C26H24F2N4O4/c1-14-17(8-9-22(31-14)36-21-5-3-2-4-19(21)27)25(34)18-10-29-26-23(18)24(20(28)11-30-26)32-15-6-7-16(12-33)35-13-15/h2-5,8-11,15-16,33H,6-7,12-13H2,1H3,(H2,29,30,32)/t15-,16+/m1/s1
InChIKeyFDMFWXZIPOUPBR-CVEARBPZSA-N
XLogP4.52
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]methanone?
The IUPAC name of [5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]methanone (CID 164830383) is [5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]methanone.
What is the SMILES notation for [5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]methanone?
The canonical SMILES for [5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]methanone is Cc1nc(Oc2ccccc2F)ccc1C(=O)c1c[nH]c2ncc(F)c(N[C@@H]3CC[C@@H](CO)OC3)c12.
What is the InChIKey of [5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]methanone?
The InChIKey is FDMFWXZIPOUPBR-CVEARBPZSA-N. The full InChI is InChI=1S/C26H24F2N4O4/c1-14-17(8-9-22(31-14)36-21-5-3-2-4-19(21)27)25(34)18-10-29-26-23(18)24(20(28)11-30-26)32-15-6-7-16(12-33)35-13-15/h2-5,8-11,15-16,33H,6-7,12-13H2,1H3,(H2,29,30,32)/t15-,16+/m1/s1.
What are the key properties of [5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]methanone?
[5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]methanone has a molecular weight of 494.50 g/mol, XLogP of 4.52, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]methanone is sourced from PubChem (CID 164830383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).