3-[5-[[4-[(3R)-3-[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]pyrrolidine-1-carbonyl]cyclohexyl]amino]-3-pyridinyl]piperidine-2,6-dione

C58H68FN11O5 — CID 168881658

IUPAC3-[5-[[4-[(3R)-3-[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]pyrrolidine-1-carbonyl]cyclohexyl]amino]-3-pyridinyl]piperidine-2,6-dione
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)[C@@H]4CCN(C(=O)C5CCC(Nc6cncc(C7CCC(=O)NC7=O)c6)CC5)C4)CC3)nc(Nc3ccccc3F)c21
InChIInChI=1S/C58H68FN11O5/c1-35(2)69-34-61-49-30-48(64-53(52(49)69)63-47-9-5-4-8-46(47)59)37-12-16-45-50(27-37)70(43-28-42(29-43)66-21-6-3-7-22-66)57(75)58(45)19-24-67(25-20-58)56(74)38-18-23-68(33-38)55(73)36-10-13-40(14-11-36)62-41-26-39(31-60-32-41)44-15-17-51(71)65-54(44)72/h4-5,8-9,12,16,26-27,30-32,34-36,38,40,42-44,62H,3,6-7,10-11,13-15,17-25,28-29,33H2,1-2H3,(H,63,64)(H,65,71,72)/t36?,38-,40?,42?,43?,44?/m1/s1
InChIKeyQUHPHSJWCKOMBT-HVMDKAQFSA-N
MW1018.25 g/mol
LogP8.22
Rot. Bonds11

About 3-[5-[[4-[(3R)-3-[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]pyrrolidine-1-carbonyl]cyclohexyl]amino]-3-pyridinyl]piperidine-2,6-dione

3-[5-[[4-[(3R)-3-[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]pyrrolidine-1-carbonyl]cyclohexyl]amino]-3-pyridinyl]piperidine-2,6-dione (PubChem CID 168881658) has the molecular formula C58H68FN11O5 and a molecular weight of 1018.25 g/mol. Its IUPAC name is 3-[5-[[4-[(3R)-3-[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]pyrrolidine-1-carbonyl]cyclohexyl]amino]-3-pyridinyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[4-[(3R)-3-[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]pyrrolidine-1-carbonyl]cyclohexyl]amino]-3-pyridinyl]piperidine-2,6-dione
PubChem CID168881658
Molecular FormulaC58H68FN11O5
Molecular Weight1018.25 g/mol
Exact Mass1017.54
IUPAC Name3-[5-[[4-[(3R)-3-[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]pyrrolidine-1-carbonyl]cyclohexyl]amino]-3-pyridinyl]piperidine-2,6-dione
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)[C@@H]4CCN(C(=O)C5CCC(Nc6cncc(C7CCC(=O)NC7=O)c6)CC5)C4)CC3)nc(Nc3ccccc3F)c21
InChIInChI=1S/C58H68FN11O5/c1-35(2)69-34-61-49-30-48(64-53(52(49)69)63-47-9-5-4-8-46(47)59)37-12-16-45-50(27-37)70(43-28-42(29-43)66-21-6-3-7-22-66)57(75)58(45)19-24-67(25-20-58)56(74)38-18-23-68(33-38)55(73)36-10-13-40(14-11-36)62-41-26-39(31-60-32-41)44-15-17-51(71)65-54(44)72/h4-5,8-9,12,16,26-27,30-32,34-36,38,40,42-44,62H,3,6-7,10-11,13-15,17-25,28-29,33H2,1-2H3,(H,63,64)(H,65,71,72)/t36?,38-,40?,42?,43?,44?/m1/s1
InChIKeyQUHPHSJWCKOMBT-HVMDKAQFSA-N
XLogP8.22
TPSA178.00 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001018.25
LogP ≤ 58.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[5-[[4-[(3R)-3-[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]pyrrolidine-1-carbonyl]cyclohexyl]amino]-3-pyridinyl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-[(3R)-3-[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]pyrrolidine-1-carbonyl]cyclohexyl]amino]-3-pyridinyl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[[4-[(3R)-3-[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]pyrrolidine-1-carbonyl]cyclohexyl]amino]-3-pyridinyl]piperidine-2,6-dione (CID 168881658) is 3-[5-[[4-[(3R)-3-[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]pyrrolidine-1-carbonyl]cyclohexyl]amino]-3-pyridinyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[4-[(3R)-3-[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]pyrrolidine-1-carbonyl]cyclohexyl]amino]-3-pyridinyl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[4-[(3R)-3-[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]pyrrolidine-1-carbonyl]cyclohexyl]amino]-3-pyridinyl]piperidine-2,6-dione is CC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)[C@@H]4CCN(C(=O)C5CCC(Nc6cncc(C7CCC(=O)NC7=O)c6)CC5)C4)CC3)nc(Nc3ccccc3F)c21.
What is the InChIKey of 3-[5-[[4-[(3R)-3-[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]pyrrolidine-1-carbonyl]cyclohexyl]amino]-3-pyridinyl]piperidine-2,6-dione?
The InChIKey is QUHPHSJWCKOMBT-HVMDKAQFSA-N. The full InChI is InChI=1S/C58H68FN11O5/c1-35(2)69-34-61-49-30-48(64-53(52(49)69)63-47-9-5-4-8-46(47)59)37-12-16-45-50(27-37)70(43-28-42(29-43)66-21-6-3-7-22-66)57(75)58(45)19-24-67(25-20-58)56(74)38-18-23-68(33-38)55(73)36-10-13-40(14-11-36)62-41-26-39(31-60-32-41)44-15-17-51(71)65-54(44)72/h4-5,8-9,12,16,26-27,30-32,34-36,38,40,42-44,62H,3,6-7,10-11,13-15,17-25,28-29,33H2,1-2H3,(H,63,64)(H,65,71,72)/t36?,38-,40?,42?,43?,44?/m1/s1.
What are the key properties of 3-[5-[[4-[(3R)-3-[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]pyrrolidine-1-carbonyl]cyclohexyl]amino]-3-pyridinyl]piperidine-2,6-dione?
3-[5-[[4-[(3R)-3-[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]pyrrolidine-1-carbonyl]cyclohexyl]amino]-3-pyridinyl]piperidine-2,6-dione has a molecular weight of 1018.25 g/mol, XLogP of 8.22, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-[(3R)-3-[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]pyrrolidine-1-carbonyl]cyclohexyl]amino]-3-pyridinyl]piperidine-2,6-dione is sourced from PubChem (CID 168881658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).