3-[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorophenoxy]-1-[3-[2-(1H-indol-3-yl)imidazo[1,2-a]pyridin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one

C55H54FN11O5 — CID 163447955

IUPAC3-[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorophenoxy]-1-[3-[2-(1H-indol-3-yl)imidazo[1,2-a]pyridin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
SMILESCC(=O)N1CCc2c(c(-c3cccn4cc(-c5ccc(OCCC(=O)N6CCc7c(c(-c8cccn9cc(-c%10c[nH]c%11ccccc%10%11)nc89)nn7C7CCOCC7)C6)c(F)c5)nc34)nn2C2CCOCC2)C1
InChIInChI=1S/C55H54FN11O5/c1-34(68)62-21-12-48-42(30-62)52(60-66(48)36-14-23-70-24-15-36)39-7-4-19-64-32-46(58-54(39)64)35-10-11-50(44(56)28-35)72-27-18-51(69)63-22-13-49-43(31-63)53(61-67(49)37-16-25-71-26-17-37)40-8-5-20-65-33-47(59-55(40)65)41-29-57-45-9-3-2-6-38(41)45/h2-11,19-20,28-29,32-33,36-37,57H,12-18,21-27,30-31H2,1H3
InChIKeyBECKQVJDZLINSE-UHFFFAOYSA-N
MW968.11 g/mol
LogP8.62
Rot. Bonds10

About 3-[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorophenoxy]-1-[3-[2-(1H-indol-3-yl)imidazo[1,2-a]pyridin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one

3-[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorophenoxy]-1-[3-[2-(1H-indol-3-yl)imidazo[1,2-a]pyridin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one (PubChem CID 163447955) has the molecular formula C55H54FN11O5 and a molecular weight of 968.11 g/mol. Its IUPAC name is 3-[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorophenoxy]-1-[3-[2-(1H-indol-3-yl)imidazo[1,2-a]pyridin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorophenoxy]-1-[3-[2-(1H-indol-3-yl)imidazo[1,2-a]pyridin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
PubChem CID163447955
Molecular FormulaC55H54FN11O5
Molecular Weight968.11 g/mol
Exact Mass967.43
IUPAC Name3-[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorophenoxy]-1-[3-[2-(1H-indol-3-yl)imidazo[1,2-a]pyridin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
SMILESCC(=O)N1CCc2c(c(-c3cccn4cc(-c5ccc(OCCC(=O)N6CCc7c(c(-c8cccn9cc(-c%10c[nH]c%11ccccc%10%11)nc89)nn7C7CCOCC7)C6)c(F)c5)nc34)nn2C2CCOCC2)C1
InChIInChI=1S/C55H54FN11O5/c1-34(68)62-21-12-48-42(30-62)52(60-66(48)36-14-23-70-24-15-36)39-7-4-19-64-32-46(58-54(39)64)35-10-11-50(44(56)28-35)72-27-18-51(69)63-22-13-49-43(31-63)53(61-67(49)37-16-25-71-26-17-37)40-8-5-20-65-33-47(59-55(40)65)41-29-57-45-9-3-2-6-38(41)45/h2-11,19-20,28-29,32-33,36-37,57H,12-18,21-27,30-31H2,1H3
InChIKeyBECKQVJDZLINSE-UHFFFAOYSA-N
XLogP8.62
TPSA154.34 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500968.11
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 3-[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorophenoxy]-1-[3-[2-(1H-indol-3-yl)imidazo[1,2-a]pyridin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorophenoxy]-1-[3-[2-(1H-indol-3-yl)imidazo[1,2-a]pyridin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one?
The IUPAC name of 3-[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorophenoxy]-1-[3-[2-(1H-indol-3-yl)imidazo[1,2-a]pyridin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one (CID 163447955) is 3-[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorophenoxy]-1-[3-[2-(1H-indol-3-yl)imidazo[1,2-a]pyridin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one.
What is the SMILES notation for 3-[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorophenoxy]-1-[3-[2-(1H-indol-3-yl)imidazo[1,2-a]pyridin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one?
The canonical SMILES for 3-[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorophenoxy]-1-[3-[2-(1H-indol-3-yl)imidazo[1,2-a]pyridin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one is CC(=O)N1CCc2c(c(-c3cccn4cc(-c5ccc(OCCC(=O)N6CCc7c(c(-c8cccn9cc(-c%10c[nH]c%11ccccc%10%11)nc89)nn7C7CCOCC7)C6)c(F)c5)nc34)nn2C2CCOCC2)C1.
What is the InChIKey of 3-[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorophenoxy]-1-[3-[2-(1H-indol-3-yl)imidazo[1,2-a]pyridin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one?
The InChIKey is BECKQVJDZLINSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H54FN11O5/c1-34(68)62-21-12-48-42(30-62)52(60-66(48)36-14-23-70-24-15-36)39-7-4-19-64-32-46(58-54(39)64)35-10-11-50(44(56)28-35)72-27-18-51(69)63-22-13-49-43(31-63)53(61-67(49)37-16-25-71-26-17-37)40-8-5-20-65-33-47(59-55(40)65)41-29-57-45-9-3-2-6-38(41)45/h2-11,19-20,28-29,32-33,36-37,57H,12-18,21-27,30-31H2,1H3.
What are the key properties of 3-[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorophenoxy]-1-[3-[2-(1H-indol-3-yl)imidazo[1,2-a]pyridin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one?
3-[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorophenoxy]-1-[3-[2-(1H-indol-3-yl)imidazo[1,2-a]pyridin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one has a molecular weight of 968.11 g/mol, XLogP of 8.62, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorophenoxy]-1-[3-[2-(1H-indol-3-yl)imidazo[1,2-a]pyridin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 163447955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).