(3R)-3-[1-[[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]methyl]indazol-5-yl]piperidine-2,6-dione

C62H72FN11O5 — CID 175902585

IUPAC(3R)-3-[1-[[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]methyl]indazol-5-yl]piperidine-2,6-dione
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)C4CCN(C(=O)C5CCC(Cn6ncc7cc([C@H]8CCC(=O)NC8=O)ccc76)CC5)CC4)CC3)nc(Nc3ccccc3F)c21
InChIInChI=1S/C62H72FN11O5/c1-38(2)72-37-64-52-34-51(67-57(56(52)72)66-50-9-5-4-8-49(50)63)43-14-17-48-54(31-43)74(46-32-45(33-46)69-24-6-3-7-25-69)61(79)62(48)22-28-71(29-23-62)60(78)41-20-26-70(27-21-41)59(77)40-12-10-39(11-13-40)36-73-53-18-15-42(30-44(53)35-65-73)47-16-19-55(75)68-58(47)76/h4-5,8-9,14-15,17-18,30-31,34-35,37-41,45-47H,3,6-7,10-13,16,19-29,32-33,36H2,1-2H3,(H,66,67)(H,68,75,76)/t39?,40?,45?,46?,47-/m1/s1
InChIKeyYJRQBRWXXUYAIG-YVLUXAKNSA-N
MW1070.33 g/mol
LogP9.40
Rot. Bonds11

About (3R)-3-[1-[[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]methyl]indazol-5-yl]piperidine-2,6-dione

(3R)-3-[1-[[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]methyl]indazol-5-yl]piperidine-2,6-dione (PubChem CID 175902585) has the molecular formula C62H72FN11O5 and a molecular weight of 1070.33 g/mol. Its IUPAC name is (3R)-3-[1-[[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]methyl]indazol-5-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3R)-3-[1-[[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]methyl]indazol-5-yl]piperidine-2,6-dione
PubChem CID175902585
Molecular FormulaC62H72FN11O5
Molecular Weight1070.33 g/mol
Exact Mass1069.57
IUPAC Name(3R)-3-[1-[[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]methyl]indazol-5-yl]piperidine-2,6-dione
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)C4CCN(C(=O)C5CCC(Cn6ncc7cc([C@H]8CCC(=O)NC8=O)ccc76)CC5)CC4)CC3)nc(Nc3ccccc3F)c21
InChIInChI=1S/C62H72FN11O5/c1-38(2)72-37-64-52-34-51(67-57(56(52)72)66-50-9-5-4-8-49(50)63)43-14-17-48-54(31-43)74(46-32-45(33-46)69-24-6-3-7-25-69)61(79)62(48)22-28-71(29-23-62)60(78)41-20-26-70(27-21-41)59(77)40-12-10-39(11-13-40)36-73-53-18-15-42(30-44(53)35-65-73)47-16-19-55(75)68-58(47)76/h4-5,8-9,14-15,17-18,30-31,34-35,37-41,45-47H,3,6-7,10-13,16,19-29,32-33,36H2,1-2H3,(H,66,67)(H,68,75,76)/t39?,40?,45?,46?,47-/m1/s1
InChIKeyYJRQBRWXXUYAIG-YVLUXAKNSA-N
XLogP9.40
TPSA170.90 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001070.33
LogP ≤ 59.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3R)-3-[1-[[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]methyl]indazol-5-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[1-[[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]methyl]indazol-5-yl]piperidine-2,6-dione?
The IUPAC name of (3R)-3-[1-[[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]methyl]indazol-5-yl]piperidine-2,6-dione (CID 175902585) is (3R)-3-[1-[[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]methyl]indazol-5-yl]piperidine-2,6-dione.
What is the SMILES notation for (3R)-3-[1-[[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]methyl]indazol-5-yl]piperidine-2,6-dione?
The canonical SMILES for (3R)-3-[1-[[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]methyl]indazol-5-yl]piperidine-2,6-dione is CC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)C4CCN(C(=O)C5CCC(Cn6ncc7cc([C@H]8CCC(=O)NC8=O)ccc76)CC5)CC4)CC3)nc(Nc3ccccc3F)c21.
What is the InChIKey of (3R)-3-[1-[[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]methyl]indazol-5-yl]piperidine-2,6-dione?
The InChIKey is YJRQBRWXXUYAIG-YVLUXAKNSA-N. The full InChI is InChI=1S/C62H72FN11O5/c1-38(2)72-37-64-52-34-51(67-57(56(52)72)66-50-9-5-4-8-49(50)63)43-14-17-48-54(31-43)74(46-32-45(33-46)69-24-6-3-7-25-69)61(79)62(48)22-28-71(29-23-62)60(78)41-20-26-70(27-21-41)59(77)40-12-10-39(11-13-40)36-73-53-18-15-42(30-44(53)35-65-73)47-16-19-55(75)68-58(47)76/h4-5,8-9,14-15,17-18,30-31,34-35,37-41,45-47H,3,6-7,10-13,16,19-29,32-33,36H2,1-2H3,(H,66,67)(H,68,75,76)/t39?,40?,45?,46?,47-/m1/s1.
What are the key properties of (3R)-3-[1-[[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]methyl]indazol-5-yl]piperidine-2,6-dione?
(3R)-3-[1-[[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]methyl]indazol-5-yl]piperidine-2,6-dione has a molecular weight of 1070.33 g/mol, XLogP of 9.40, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[1-[[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]methyl]indazol-5-yl]piperidine-2,6-dione is sourced from PubChem (CID 175902585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).