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

C86H100F3N15O7 — CID 162615885

IUPAC5-[[6-[1'-acetyl-1-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-[1-[1-[3-[6-[4-[3-[[1-(difluoromethyl)cyclopropyl]carbamoyl]-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-oxane]-1-yl]cyclobutyl]piperidin-2-yl]propan-2-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide
SMILESCC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CC4CCC(C3)O4)C1)c1cc(-c3cc4ncn(C(C)CC5CCCCN5C5CC(N6C(=O)C7(CCOCC7)c7ccc(-c8cc9ncn(C(C)C)c9c(Nc9ccc(C)c(C(=O)NC%10(C(F)F)CC%10)c9)n8)cc76)C5)c4c(Nc4cc(C(=O)NC(C)C)c(C)cc4F)n3)ccc12
InChIInChI=1S/C86H100F3N15O7/c1-47(2)92-79(106)64-40-70(67(87)31-50(64)6)96-78-76-72(42-69(95-78)54-13-18-65-73(33-54)103(82(108)84(65)22-27-98(28-23-84)52(8)105)59-36-57(37-59)99-43-61-16-17-62(44-99)111-61)91-46-102(76)51(7)32-56-11-9-10-26-100(56)58-38-60(39-58)104-74-34-53(14-19-66(74)85(83(104)109)24-29-110-30-25-85)68-41-71-75(101(45-90-71)48(3)4)77(94-68)93-55-15-12-49(5)63(35-55)80(107)97-86(20-21-86)81(88)89/h12-15,18-19,31,33-35,40-42,45-48,51,56-62,81H,9-11,16-17,20-30,32,36-39,43-44H2,1-8H3,(H,92,106)(H,93,94)(H,95,96)(H,97,107)
InChIKeyLTSHJPRNXLDKDO-UHFFFAOYSA-N
MW1512.84 g/mol
LogP14.05
Rot. Bonds19

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

5-[[6-[1'-acetyl-1-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-[1-[1-[3-[6-[4-[3-[[1-(difluoromethyl)cyclopropyl]carbamoyl]-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-oxane]-1-yl]cyclobutyl]piperidin-2-yl]propan-2-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide (PubChem CID 162615885) has the molecular formula C86H100F3N15O7 and a molecular weight of 1512.84 g/mol. Its IUPAC name is 5-[[6-[1'-acetyl-1-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-[1-[1-[3-[6-[4-[3-[[1-(difluoromethyl)cyclopropyl]carbamoyl]-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-oxane]-1-yl]cyclobutyl]piperidin-2-yl]propan-2-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name5-[[6-[1'-acetyl-1-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-[1-[1-[3-[6-[4-[3-[[1-(difluoromethyl)cyclopropyl]carbamoyl]-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-oxane]-1-yl]cyclobutyl]piperidin-2-yl]propan-2-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide
PubChem CID162615885
Molecular FormulaC86H100F3N15O7
Molecular Weight1512.84 g/mol
Exact Mass1511.79
IUPAC Name5-[[6-[1'-acetyl-1-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-[1-[1-[3-[6-[4-[3-[[1-(difluoromethyl)cyclopropyl]carbamoyl]-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-oxane]-1-yl]cyclobutyl]piperidin-2-yl]propan-2-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide
SMILESCC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CC4CCC(C3)O4)C1)c1cc(-c3cc4ncn(C(C)CC5CCCCN5C5CC(N6C(=O)C7(CCOCC7)c7ccc(-c8cc9ncn(C(C)C)c9c(Nc9ccc(C)c(C(=O)NC%10(C(F)F)CC%10)c9)n8)cc76)C5)c4c(Nc4cc(C(=O)NC(C)C)c(C)cc4F)n3)ccc12
InChIInChI=1S/C86H100F3N15O7/c1-47(2)92-79(106)64-40-70(67(87)31-50(64)6)96-78-76-72(42-69(95-78)54-13-18-65-73(33-54)103(82(108)84(65)22-27-98(28-23-84)52(8)105)59-36-57(37-59)99-43-61-16-17-62(44-99)111-61)91-46-102(76)51(7)32-56-11-9-10-26-100(56)58-38-60(39-58)104-74-34-53(14-19-66(74)85(83(104)109)24-29-110-30-25-85)68-41-71-75(101(45-90-71)48(3)4)77(94-68)93-55-15-12-49(5)63(35-55)80(107)97-86(20-21-86)81(88)89/h12-15,18-19,31,33-35,40-42,45-48,51,56-62,81H,9-11,16-17,20-30,32,36-39,43-44H2,1-8H3,(H,92,106)(H,93,94)(H,95,96)(H,97,107)
InChIKeyLTSHJPRNXLDKDO-UHFFFAOYSA-N
XLogP14.05
TPSA229.55 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001512.84
LogP ≤ 514.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[1'-acetyl-1-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-[1-[1-[3-[6-[4-[3-[[1-(difluoromethyl)cyclopropyl]carbamoyl]-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-oxane]-1-yl]cyclobutyl]piperidin-2-yl]propan-2-yl]imidazo[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-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-[1-[1-[3-[6-[4-[3-[[1-(difluoromethyl)cyclopropyl]carbamoyl]-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-oxane]-1-yl]cyclobutyl]piperidin-2-yl]propan-2-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide (CID 162615885) is 5-[[6-[1'-acetyl-1-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-[1-[1-[3-[6-[4-[3-[[1-(difluoromethyl)cyclopropyl]carbamoyl]-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-oxane]-1-yl]cyclobutyl]piperidin-2-yl]propan-2-yl]imidazo[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-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-[1-[1-[3-[6-[4-[3-[[1-(difluoromethyl)cyclopropyl]carbamoyl]-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-oxane]-1-yl]cyclobutyl]piperidin-2-yl]propan-2-yl]imidazo[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-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-[1-[1-[3-[6-[4-[3-[[1-(difluoromethyl)cyclopropyl]carbamoyl]-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-oxane]-1-yl]cyclobutyl]piperidin-2-yl]propan-2-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide is CC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CC4CCC(C3)O4)C1)c1cc(-c3cc4ncn(C(C)CC5CCCCN5C5CC(N6C(=O)C7(CCOCC7)c7ccc(-c8cc9ncn(C(C)C)c9c(Nc9ccc(C)c(C(=O)NC%10(C(F)F)CC%10)c9)n8)cc76)C5)c4c(Nc4cc(C(=O)NC(C)C)c(C)cc4F)n3)ccc12.
What is the InChIKey of 5-[[6-[1'-acetyl-1-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-[1-[1-[3-[6-[4-[3-[[1-(difluoromethyl)cyclopropyl]carbamoyl]-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-oxane]-1-yl]cyclobutyl]piperidin-2-yl]propan-2-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide?
The InChIKey is LTSHJPRNXLDKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H100F3N15O7/c1-47(2)92-79(106)64-40-70(67(87)31-50(64)6)96-78-76-72(42-69(95-78)54-13-18-65-73(33-54)103(82(108)84(65)22-27-98(28-23-84)52(8)105)59-36-57(37-59)99-43-61-16-17-62(44-99)111-61)91-46-102(76)51(7)32-56-11-9-10-26-100(56)58-38-60(39-58)104-74-34-53(14-19-66(74)85(83(104)109)24-29-110-30-25-85)68-41-71-75(101(45-90-71)48(3)4)77(94-68)93-55-15-12-49(5)63(35-55)80(107)97-86(20-21-86)81(88)89/h12-15,18-19,31,33-35,40-42,45-48,51,56-62,81H,9-11,16-17,20-30,32,36-39,43-44H2,1-8H3,(H,92,106)(H,93,94)(H,95,96)(H,97,107).
What are the key properties of 5-[[6-[1'-acetyl-1-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-[1-[1-[3-[6-[4-[3-[[1-(difluoromethyl)cyclopropyl]carbamoyl]-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-oxane]-1-yl]cyclobutyl]piperidin-2-yl]propan-2-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide?
5-[[6-[1'-acetyl-1-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-[1-[1-[3-[6-[4-[3-[[1-(difluoromethyl)cyclopropyl]carbamoyl]-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-oxane]-1-yl]cyclobutyl]piperidin-2-yl]propan-2-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide has a molecular weight of 1512.84 g/mol, XLogP of 14.05, 19 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[1'-acetyl-1-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-[1-[1-[3-[6-[4-[3-[[1-(difluoromethyl)cyclopropyl]carbamoyl]-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-oxane]-1-yl]cyclobutyl]piperidin-2-yl]propan-2-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 162615885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).