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

C25H24FN5O2 — CID 86293778

IUPAC1-[4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc3c(-c4cncc(OCc5cccc(F)c5)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C25H24FN5O2/c1-16(32)31-9-6-18(7-10-31)22-12-21-20(5-8-28-25(21)30-22)23-13-27-14-24(29-23)33-15-17-3-2-4-19(26)11-17/h2-5,8,11-14,18H,6-7,9-10,15H2,1H3,(H,28,30)
InChIKeyXQDDBZKIMWSIBE-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.46
Rot. Bonds5

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

1-[4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone (PubChem CID 86293778) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is 1-[4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone
PubChem CID86293778
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Name1-[4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc3c(-c4cncc(OCc5cccc(F)c5)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C25H24FN5O2/c1-16(32)31-9-6-18(7-10-31)22-12-21-20(5-8-28-25(21)30-22)23-13-27-14-24(29-23)33-15-17-3-2-4-19(26)11-17/h2-5,8,11-14,18H,6-7,9-10,15H2,1H3,(H,28,30)
InChIKeyXQDDBZKIMWSIBE-UHFFFAOYSA-N
XLogP4.46
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone (CID 86293778) is 1-[4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2cc3c(-c4cncc(OCc5cccc(F)c5)n4)ccnc3[nH]2)CC1.
What is the InChIKey of 1-[4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone?
The InChIKey is XQDDBZKIMWSIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2/c1-16(32)31-9-6-18(7-10-31)22-12-21-20(5-8-28-25(21)30-22)23-13-27-14-24(29-23)33-15-17-3-2-4-19(26)11-17/h2-5,8,11-14,18H,6-7,9-10,15H2,1H3,(H,28,30).
What are the key properties of 1-[4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone?
1-[4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 445.50 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 86293778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).