3-[6-[4-[2-[4-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]-4-methylpiperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione

C57H72FN11O5 — CID 168882380

IUPAC3-[6-[4-[2-[4-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]-4-methylpiperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCC[C@@H](F)C5)C3)C(=O)C43CCN(C(=O)C4(C)CCN(C(=O)CC5CCN(c6ccc(C7CCC(=O)NC7=O)cn6)CC5)CC4)CC3)nc(NC3CC3)c21
InChIInChI=1S/C57H72FN11O5/c1-35(2)68-34-60-46-31-45(62-52(51(46)68)61-40-8-9-40)37-6-11-44-47(28-37)69(42-29-41(30-42)67-20-4-5-39(58)33-67)55(74)57(44)18-25-66(26-19-57)54(73)56(3)16-23-65(24-17-56)50(71)27-36-14-21-64(22-15-36)48-12-7-38(32-59-48)43-10-13-49(70)63-53(43)72/h6-7,11-12,28,31-32,34-36,39-43H,4-5,8-10,13-27,29-30,33H2,1-3H3,(H,61,62)(H,63,70,72)/t39-,41?,42?,43?/m1/s1
InChIKeyDUNOJNLBRYIOFX-MPBUPUAKSA-N
MW1010.27 g/mol
LogP7.28
Rot. Bonds11

About 3-[6-[4-[2-[4-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]-4-methylpiperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione

3-[6-[4-[2-[4-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]-4-methylpiperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione (PubChem CID 168882380) has the molecular formula C57H72FN11O5 and a molecular weight of 1010.27 g/mol. Its IUPAC name is 3-[6-[4-[2-[4-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]-4-methylpiperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-[2-[4-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]-4-methylpiperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
PubChem CID168882380
Molecular FormulaC57H72FN11O5
Molecular Weight1010.27 g/mol
Exact Mass1009.57
IUPAC Name3-[6-[4-[2-[4-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]-4-methylpiperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCC[C@@H](F)C5)C3)C(=O)C43CCN(C(=O)C4(C)CCN(C(=O)CC5CCN(c6ccc(C7CCC(=O)NC7=O)cn6)CC5)CC4)CC3)nc(NC3CC3)c21
InChIInChI=1S/C57H72FN11O5/c1-35(2)68-34-60-46-31-45(62-52(51(46)68)61-40-8-9-40)37-6-11-44-47(28-37)69(42-29-41(30-42)67-20-4-5-39(58)33-67)55(74)57(44)18-25-66(26-19-57)54(73)56(3)16-23-65(24-17-56)50(71)27-36-14-21-64(22-15-36)48-12-7-38(32-59-48)43-10-13-49(70)63-53(43)72/h6-7,11-12,28,31-32,34-36,39-43H,4-5,8-10,13-27,29-30,33H2,1-3H3,(H,61,62)(H,63,70,72)/t39-,41?,42?,43?/m1/s1
InChIKeyDUNOJNLBRYIOFX-MPBUPUAKSA-N
XLogP7.28
TPSA169.21 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.27
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[6-[4-[2-[4-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]-4-methylpiperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[2-[4-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]-4-methylpiperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-[2-[4-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]-4-methylpiperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione (CID 168882380) is 3-[6-[4-[2-[4-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]-4-methylpiperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-[2-[4-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]-4-methylpiperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-[2-[4-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]-4-methylpiperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione is CC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCC[C@@H](F)C5)C3)C(=O)C43CCN(C(=O)C4(C)CCN(C(=O)CC5CCN(c6ccc(C7CCC(=O)NC7=O)cn6)CC5)CC4)CC3)nc(NC3CC3)c21.
What is the InChIKey of 3-[6-[4-[2-[4-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]-4-methylpiperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?
The InChIKey is DUNOJNLBRYIOFX-MPBUPUAKSA-N. The full InChI is InChI=1S/C57H72FN11O5/c1-35(2)68-34-60-46-31-45(62-52(51(46)68)61-40-8-9-40)37-6-11-44-47(28-37)69(42-29-41(30-42)67-20-4-5-39(58)33-67)55(74)57(44)18-25-66(26-19-57)54(73)56(3)16-23-65(24-17-56)50(71)27-36-14-21-64(22-15-36)48-12-7-38(32-59-48)43-10-13-49(70)63-53(43)72/h6-7,11-12,28,31-32,34-36,39-43H,4-5,8-10,13-27,29-30,33H2,1-3H3,(H,61,62)(H,63,70,72)/t39-,41?,42?,43?/m1/s1.
What are the key properties of 3-[6-[4-[2-[4-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]-4-methylpiperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?
3-[6-[4-[2-[4-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]-4-methylpiperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione has a molecular weight of 1010.27 g/mol, XLogP of 7.28, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[2-[4-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]-4-methylpiperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione is sourced from PubChem (CID 168882380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).