3-[2-[[4-[4-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]piperidine-1-carbonyl]cyclohexyl]methylamino]-4-pyridinyl]piperidine-2,6-dione

C60H72FN11O5 — CID 168882121

IUPAC3-[2-[[4-[4-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]piperidine-1-carbonyl]cyclohexyl]methylamino]-4-pyridinyl]piperidine-2,6-dione
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)C4CCN(C(=O)C5CCC(CNc6cc(C7CCC(=O)NC7=O)ccn6)CC5)CC4)CC3)nc(Nc3ccccc3F)c21
InChIInChI=1S/C60H72FN11O5/c1-37(2)71-36-64-50-34-49(66-55(54(50)71)65-48-9-5-4-8-47(48)61)42-14-16-46-51(30-42)72(44-32-43(33-44)68-24-6-3-7-25-68)59(77)60(46)21-28-70(29-22-60)58(76)40-19-26-69(27-20-40)57(75)39-12-10-38(11-13-39)35-63-52-31-41(18-23-62-52)45-15-17-53(73)67-56(45)74/h4-5,8-9,14,16,18,23,30-31,34,36-40,43-45H,3,6-7,10-13,15,17,19-22,24-29,32-33,35H2,1-2H3,(H,62,63)(H,65,66)(H,67,73,74)
InChIKeyVIWPYWDCQRPYNP-UHFFFAOYSA-N
MW1046.31 g/mol
LogP8.86
Rot. Bonds12

About 3-[2-[[4-[4-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]piperidine-1-carbonyl]cyclohexyl]methylamino]-4-pyridinyl]piperidine-2,6-dione

3-[2-[[4-[4-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]piperidine-1-carbonyl]cyclohexyl]methylamino]-4-pyridinyl]piperidine-2,6-dione (PubChem CID 168882121) has the molecular formula C60H72FN11O5 and a molecular weight of 1046.31 g/mol. Its IUPAC name is 3-[2-[[4-[4-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]piperidine-1-carbonyl]cyclohexyl]methylamino]-4-pyridinyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[2-[[4-[4-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]piperidine-1-carbonyl]cyclohexyl]methylamino]-4-pyridinyl]piperidine-2,6-dione
PubChem CID168882121
Molecular FormulaC60H72FN11O5
Molecular Weight1046.31 g/mol
Exact Mass1045.57
IUPAC Name3-[2-[[4-[4-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]piperidine-1-carbonyl]cyclohexyl]methylamino]-4-pyridinyl]piperidine-2,6-dione
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)C4CCN(C(=O)C5CCC(CNc6cc(C7CCC(=O)NC7=O)ccn6)CC5)CC4)CC3)nc(Nc3ccccc3F)c21
InChIInChI=1S/C60H72FN11O5/c1-37(2)71-36-64-50-34-49(66-55(54(50)71)65-48-9-5-4-8-47(48)61)42-14-16-46-51(30-42)72(44-32-43(33-44)68-24-6-3-7-25-68)59(77)60(46)21-28-70(29-22-60)58(76)40-19-26-69(27-20-40)57(75)39-12-10-38(11-13-39)35-63-52-31-41(18-23-62-52)45-15-17-53(73)67-56(45)74/h4-5,8-9,14,16,18,23,30-31,34,36-40,43-45H,3,6-7,10-13,15,17,19-22,24-29,32-33,35H2,1-2H3,(H,62,63)(H,65,66)(H,67,73,74)
InChIKeyVIWPYWDCQRPYNP-UHFFFAOYSA-N
XLogP8.86
TPSA178.00 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001046.31
LogP ≤ 58.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[2-[[4-[4-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]piperidine-1-carbonyl]cyclohexyl]methylamino]-4-pyridinyl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[6-[9-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166628
3-[6-[2-[[7-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166670
3-[6-[4-[[4-[[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166675
3-[6-[4-[2-[3-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166712
3-[6-[4-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166727
3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(1H-pyrrolo[2,3-c]pyridin-4-yl)indol-2-one
CID 129104202
PROTAC EGFR degrader 6
CID 162667990
4-[3-[(6S,8aR)-2,2-dimethyl-3-oxo-1,5,6,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76902182
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(2-fluoropropan-2-yl)-2-pyridinyl]benzamide
CID 76902563
4-[4-[6-(6-fluoro-3-pyridinyl)-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 132162215
4-[4-[6-(5-fluoro-3-pyridinyl)-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 138488005
US11071730, Example 174
CID 146592350

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[4-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]piperidine-1-carbonyl]cyclohexyl]methylamino]-4-pyridinyl]piperidine-2,6-dione?
The IUPAC name of 3-[2-[[4-[4-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]piperidine-1-carbonyl]cyclohexyl]methylamino]-4-pyridinyl]piperidine-2,6-dione (CID 168882121) is 3-[2-[[4-[4-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]piperidine-1-carbonyl]cyclohexyl]methylamino]-4-pyridinyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[2-[[4-[4-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]piperidine-1-carbonyl]cyclohexyl]methylamino]-4-pyridinyl]piperidine-2,6-dione?
The canonical SMILES for 3-[2-[[4-[4-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]piperidine-1-carbonyl]cyclohexyl]methylamino]-4-pyridinyl]piperidine-2,6-dione is CC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)C4CCN(C(=O)C5CCC(CNc6cc(C7CCC(=O)NC7=O)ccn6)CC5)CC4)CC3)nc(Nc3ccccc3F)c21.
What is the InChIKey of 3-[2-[[4-[4-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]piperidine-1-carbonyl]cyclohexyl]methylamino]-4-pyridinyl]piperidine-2,6-dione?
The InChIKey is VIWPYWDCQRPYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H72FN11O5/c1-37(2)71-36-64-50-34-49(66-55(54(50)71)65-48-9-5-4-8-47(48)61)42-14-16-46-51(30-42)72(44-32-43(33-44)68-24-6-3-7-25-68)59(77)60(46)21-28-70(29-22-60)58(76)40-19-26-69(27-20-40)57(75)39-12-10-38(11-13-39)35-63-52-31-41(18-23-62-52)45-15-17-53(73)67-56(45)74/h4-5,8-9,14,16,18,23,30-31,34,36-40,43-45H,3,6-7,10-13,15,17,19-22,24-29,32-33,35H2,1-2H3,(H,62,63)(H,65,66)(H,67,73,74).
What are the key properties of 3-[2-[[4-[4-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]piperidine-1-carbonyl]cyclohexyl]methylamino]-4-pyridinyl]piperidine-2,6-dione?
3-[2-[[4-[4-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]piperidine-1-carbonyl]cyclohexyl]methylamino]-4-pyridinyl]piperidine-2,6-dione has a molecular weight of 1046.31 g/mol, XLogP of 8.86, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-[4-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]piperidine-1-carbonyl]cyclohexyl]methylamino]-4-pyridinyl]piperidine-2,6-dione is sourced from PubChem (CID 168882121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).