1'-[2-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-2-oxoethyl]-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-indole]-2'-one

C27H27F2N5O3 — CID 176975603

IUPAC1'-[2-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-2-oxoethyl]-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-indole]-2'-one
SMILESO=C(CN1C(=O)C2(CCC(Oc3cnc4[nH]ncc4c3)CC2)c2ccccc21)N1CC2CC(C1)C2(F)F
InChIInChI=1S/C27H27F2N5O3/c28-27(29)17-10-18(27)14-33(13-17)23(35)15-34-22-4-2-1-3-21(22)26(25(34)36)7-5-19(6-8-26)37-20-9-16-11-31-32-24(16)30-12-20/h1-4,9,11-12,17-19H,5-8,10,13-15H2,(H,30,31,32)
InChIKeyWFHSGBGQGMGKJX-UHFFFAOYSA-N
MW507.54 g/mol
LogP3.68
Rot. Bonds4

About 1'-[2-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-2-oxoethyl]-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-indole]-2'-one

1'-[2-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-2-oxoethyl]-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-indole]-2'-one (PubChem CID 176975603) has the molecular formula C27H27F2N5O3 and a molecular weight of 507.54 g/mol. Its IUPAC name is 1'-[2-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-2-oxoethyl]-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[2-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-2-oxoethyl]-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-indole]-2'-one
PubChem CID176975603
Molecular FormulaC27H27F2N5O3
Molecular Weight507.54 g/mol
Exact Mass507.21
IUPAC Name1'-[2-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-2-oxoethyl]-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-indole]-2'-one
SMILESO=C(CN1C(=O)C2(CCC(Oc3cnc4[nH]ncc4c3)CC2)c2ccccc21)N1CC2CC(C1)C2(F)F
InChIInChI=1S/C27H27F2N5O3/c28-27(29)17-10-18(27)14-33(13-17)23(35)15-34-22-4-2-1-3-21(22)26(25(34)36)7-5-19(6-8-26)37-20-9-16-11-31-32-24(16)30-12-20/h1-4,9,11-12,17-19H,5-8,10,13-15H2,(H,30,31,32)
InChIKeyWFHSGBGQGMGKJX-UHFFFAOYSA-N
XLogP3.68
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1'-[2-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-2-oxoethyl]-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-indole]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-[2-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-2-oxoethyl]-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-indole]-2'-one?
The IUPAC name of 1'-[2-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-2-oxoethyl]-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-indole]-2'-one (CID 176975603) is 1'-[2-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-2-oxoethyl]-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-indole]-2'-one.
What is the SMILES notation for 1'-[2-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-2-oxoethyl]-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-indole]-2'-one?
The canonical SMILES for 1'-[2-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-2-oxoethyl]-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-indole]-2'-one is O=C(CN1C(=O)C2(CCC(Oc3cnc4[nH]ncc4c3)CC2)c2ccccc21)N1CC2CC(C1)C2(F)F.
What is the InChIKey of 1'-[2-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-2-oxoethyl]-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-indole]-2'-one?
The InChIKey is WFHSGBGQGMGKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O3/c28-27(29)17-10-18(27)14-33(13-17)23(35)15-34-22-4-2-1-3-21(22)26(25(34)36)7-5-19(6-8-26)37-20-9-16-11-31-32-24(16)30-12-20/h1-4,9,11-12,17-19H,5-8,10,13-15H2,(H,30,31,32).
What are the key properties of 1'-[2-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-2-oxoethyl]-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-indole]-2'-one?
1'-[2-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-2-oxoethyl]-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-indole]-2'-one has a molecular weight of 507.54 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-2-oxoethyl]-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-indole]-2'-one is sourced from PubChem (CID 176975603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).