5-[[6-[1'-acetyl-1-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide

C44H53FN8O4 — CID 147188871

IUPAC5-[[6-[1'-acetyl-1-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide
SMILESCC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3C4CCC3COC4)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4cc(C(=O)NC(C)C)c(C)cc4F)n3)ccc12
InChIInChI=1S/C44H53FN8O4/c1-24(2)47-42(55)33-19-37(35(45)15-26(33)5)49-41-40-38(46-23-51(40)25(3)4)20-36(48-41)28-7-10-34-39(16-28)53(43(56)44(34)11-13-50(14-12-44)27(6)54)32-17-31(18-32)52-29-8-9-30(52)22-57-21-29/h7,10,15-16,19-20,23-25,29-32H,8-9,11-14,17-18,21-22H2,1-6H3,(H,47,55)(H,48,49)
InChIKeyCBAUBASNYFPCGX-UHFFFAOYSA-N
MW776.96 g/mol
LogP6.63
Rot. Bonds8

About 5-[[6-[1'-acetyl-1-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide

5-[[6-[1'-acetyl-1-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide (PubChem CID 147188871) has the molecular formula C44H53FN8O4 and a molecular weight of 776.96 g/mol. Its IUPAC name is 5-[[6-[1'-acetyl-1-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name5-[[6-[1'-acetyl-1-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide
PubChem CID147188871
Molecular FormulaC44H53FN8O4
Molecular Weight776.96 g/mol
Exact Mass776.42
IUPAC Name5-[[6-[1'-acetyl-1-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide
SMILESCC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3C4CCC3COC4)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4cc(C(=O)NC(C)C)c(C)cc4F)n3)ccc12
InChIInChI=1S/C44H53FN8O4/c1-24(2)47-42(55)33-19-37(35(45)15-26(33)5)49-41-40-38(46-23-51(40)25(3)4)20-36(48-41)28-7-10-34-39(16-28)53(43(56)44(34)11-13-50(14-12-44)27(6)54)32-17-31(18-32)52-29-8-9-30(52)22-57-21-29/h7,10,15-16,19-20,23-25,29-32H,8-9,11-14,17-18,21-22H2,1-6H3,(H,47,55)(H,48,49)
InChIKeyCBAUBASNYFPCGX-UHFFFAOYSA-N
XLogP6.63
TPSA124.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.96
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[[6-[1'-acetyl-1-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[1'-acetyl-1-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide?
The IUPAC name of 5-[[6-[1'-acetyl-1-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide (CID 147188871) is 5-[[6-[1'-acetyl-1-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for 5-[[6-[1'-acetyl-1-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for 5-[[6-[1'-acetyl-1-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide is CC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3C4CCC3COC4)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4cc(C(=O)NC(C)C)c(C)cc4F)n3)ccc12.
What is the InChIKey of 5-[[6-[1'-acetyl-1-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide?
The InChIKey is CBAUBASNYFPCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53FN8O4/c1-24(2)47-42(55)33-19-37(35(45)15-26(33)5)49-41-40-38(46-23-51(40)25(3)4)20-36(48-41)28-7-10-34-39(16-28)53(43(56)44(34)11-13-50(14-12-44)27(6)54)32-17-31(18-32)52-29-8-9-30(52)22-57-21-29/h7,10,15-16,19-20,23-25,29-32H,8-9,11-14,17-18,21-22H2,1-6H3,(H,47,55)(H,48,49).
What are the key properties of 5-[[6-[1'-acetyl-1-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide?
5-[[6-[1'-acetyl-1-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide has a molecular weight of 776.96 g/mol, XLogP of 6.63, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[1'-acetyl-1-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 147188871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).