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

C26H25FN4O5 — CID 164830428

IUPAC[5-(2-fluorophenoxy)-2-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCOc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cn3)c2c1N[C@@H]1CC[C@@H](CO)OC1
InChIInChI=1S/C26H25FN4O5/c1-34-22-12-30-26-23(24(22)31-15-6-7-17(13-32)35-14-15)18(11-29-26)25(33)20-9-8-16(10-28-20)36-21-5-3-2-4-19(21)27/h2-5,8-12,15,17,32H,6-7,13-14H2,1H3,(H2,29,30,31)/t15-,17+/m1/s1
InChIKeyFCOULZSCLTXTTJ-WBVHZDCISA-N
MW492.51 g/mol
LogP4.08
Rot. Bonds8

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

[5-(2-fluorophenoxy)-2-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 164830428) has the molecular formula C26H25FN4O5 and a molecular weight of 492.51 g/mol. Its IUPAC name is [5-(2-fluorophenoxy)-2-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name[5-(2-fluorophenoxy)-2-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID164830428
Molecular FormulaC26H25FN4O5
Molecular Weight492.51 g/mol
Exact Mass492.18
IUPAC Name[5-(2-fluorophenoxy)-2-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCOc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cn3)c2c1N[C@@H]1CC[C@@H](CO)OC1
InChIInChI=1S/C26H25FN4O5/c1-34-22-12-30-26-23(24(22)31-15-6-7-17(13-32)35-14-15)18(11-29-26)25(33)20-9-8-16(10-28-20)36-21-5-3-2-4-19(21)27/h2-5,8-12,15,17,32H,6-7,13-14H2,1H3,(H2,29,30,31)/t15-,17+/m1/s1
InChIKeyFCOULZSCLTXTTJ-WBVHZDCISA-N
XLogP4.08
TPSA118.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [5-(2-fluorophenoxy)-2-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of [5-(2-fluorophenoxy)-2-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 164830428) is [5-(2-fluorophenoxy)-2-pyridinyl]-[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 [5-(2-fluorophenoxy)-2-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for [5-(2-fluorophenoxy)-2-pyridinyl]-[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(Oc4ccccc4F)cn3)c2c1N[C@@H]1CC[C@@H](CO)OC1.
What is the InChIKey of [5-(2-fluorophenoxy)-2-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is FCOULZSCLTXTTJ-WBVHZDCISA-N. The full InChI is InChI=1S/C26H25FN4O5/c1-34-22-12-30-26-23(24(22)31-15-6-7-17(13-32)35-14-15)18(11-29-26)25(33)20-9-8-16(10-28-20)36-21-5-3-2-4-19(21)27/h2-5,8-12,15,17,32H,6-7,13-14H2,1H3,(H2,29,30,31)/t15-,17+/m1/s1.
What are the key properties of [5-(2-fluorophenoxy)-2-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
[5-(2-fluorophenoxy)-2-pyridinyl]-[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 [5-(2-fluorophenoxy)-2-pyridinyl]-[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 164830428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).