3-[4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol

C26H28FN5O3 — CID 86293965

IUPAC3-[4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol
SMILESOCC(O)CN1CCC(c2cc3c(-c4cncc(OCc5cccc(F)c5)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C26H28FN5O3/c27-19-3-1-2-17(10-19)16-35-25-13-28-12-24(30-25)21-4-7-29-26-22(21)11-23(31-26)18-5-8-32(9-6-18)14-20(34)15-33/h1-4,7,10-13,18,20,33-34H,5-6,8-9,14-16H2,(H,29,31)
InChIKeyWVLLENYLWVUYQK-UHFFFAOYSA-N
MW477.54 g/mol
LogP3.27
Rot. Bonds8

About 3-[4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol

3-[4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol (PubChem CID 86293965) has the molecular formula C26H28FN5O3 and a molecular weight of 477.54 g/mol. Its IUPAC name is 3-[4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol
PubChem CID86293965
Molecular FormulaC26H28FN5O3
Molecular Weight477.54 g/mol
Exact Mass477.22
IUPAC Name3-[4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol
SMILESOCC(O)CN1CCC(c2cc3c(-c4cncc(OCc5cccc(F)c5)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C26H28FN5O3/c27-19-3-1-2-17(10-19)16-35-25-13-28-12-24(30-25)21-4-7-29-26-22(21)11-23(31-26)18-5-8-32(9-6-18)14-20(34)15-33/h1-4,7,10-13,18,20,33-34H,5-6,8-9,14-16H2,(H,29,31)
InChIKeyWVLLENYLWVUYQK-UHFFFAOYSA-N
XLogP3.27
TPSA107.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol?
The IUPAC name of 3-[4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol (CID 86293965) is 3-[4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol.
What is the SMILES notation for 3-[4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol?
The canonical SMILES for 3-[4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol is OCC(O)CN1CCC(c2cc3c(-c4cncc(OCc5cccc(F)c5)n4)ccnc3[nH]2)CC1.
What is the InChIKey of 3-[4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol?
The InChIKey is WVLLENYLWVUYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O3/c27-19-3-1-2-17(10-19)16-35-25-13-28-12-24(30-25)21-4-7-29-26-22(21)11-23(31-26)18-5-8-32(9-6-18)14-20(34)15-33/h1-4,7,10-13,18,20,33-34H,5-6,8-9,14-16H2,(H,29,31).
What are the key properties of 3-[4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol?
3-[4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol has a molecular weight of 477.54 g/mol, XLogP of 3.27, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propane-1,2-diol is sourced from PubChem (CID 86293965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).