3-[6-[4-[(3S)-3-[6-[4-[(3-fluoro-4-pyridinyl)amino]-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]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione

C56H65FN12O5 — CID 168882485

IUPAC3-[6-[4-[(3S)-3-[6-[4-[(3-fluoro-4-pyridinyl)amino]-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]piperidin-1-yl]-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)C5CCN(c6ccc(C7CCC(=O)NC7=O)cn6)CC5)C4)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C56H65FN12O5/c1-34(2)68-33-60-46-29-45(62-51(50(46)68)61-44-12-18-58-31-43(44)57)36-6-9-42-47(26-36)69(40-27-39(28-40)64-19-4-3-5-20-64)55(74)56(42)16-24-66(25-17-56)54(73)38-15-23-67(32-38)53(72)35-13-21-65(22-14-35)48-10-7-37(30-59-48)41-8-11-49(70)63-52(41)71/h6-7,9-10,12,18,26,29-31,33-35,38-41H,3-5,8,11,13-17,19-25,27-28,32H2,1-2H3,(H,58,61,62)(H,63,70,71)/t38-,39?,40?,41?/m0/s1
InChIKeyDISIBPWDCXSVDP-PPQXOOKKSA-N
MW1005.21 g/mol
LogP6.86
Rot. Bonds10

About 3-[6-[4-[(3S)-3-[6-[4-[(3-fluoro-4-pyridinyl)amino]-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]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione

3-[6-[4-[(3S)-3-[6-[4-[(3-fluoro-4-pyridinyl)amino]-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]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione (PubChem CID 168882485) has the molecular formula C56H65FN12O5 and a molecular weight of 1005.21 g/mol. Its IUPAC name is 3-[6-[4-[(3S)-3-[6-[4-[(3-fluoro-4-pyridinyl)amino]-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]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-[(3S)-3-[6-[4-[(3-fluoro-4-pyridinyl)amino]-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]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
PubChem CID168882485
Molecular FormulaC56H65FN12O5
Molecular Weight1005.21 g/mol
Exact Mass1004.52
IUPAC Name3-[6-[4-[(3S)-3-[6-[4-[(3-fluoro-4-pyridinyl)amino]-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]piperidin-1-yl]-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)C5CCN(c6ccc(C7CCC(=O)NC7=O)cn6)CC5)C4)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C56H65FN12O5/c1-34(2)68-33-60-46-29-45(62-51(50(46)68)61-44-12-18-58-31-43(44)57)36-6-9-42-47(26-36)69(40-27-39(28-40)64-19-4-3-5-20-64)55(74)56(42)16-24-66(25-17-56)54(73)38-15-23-67(32-38)53(72)35-13-21-65(22-14-35)48-10-7-37(30-59-48)41-8-11-49(70)63-52(41)71/h6-7,9-10,12,18,26,29-31,33-35,38-41H,3-5,8,11,13-17,19-25,27-28,32H2,1-2H3,(H,58,61,62)(H,63,70,71)/t38-,39?,40?,41?/m0/s1
InChIKeyDISIBPWDCXSVDP-PPQXOOKKSA-N
XLogP6.86
TPSA182.10 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.21
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[6-[4-[(3S)-3-[6-[4-[(3-fluoro-4-pyridinyl)amino]-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]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-[(3S)-3-[6-[4-[(3-fluoro-4-pyridinyl)amino]-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]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-[(3S)-3-[6-[4-[(3-fluoro-4-pyridinyl)amino]-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]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione (CID 168882485) is 3-[6-[4-[(3S)-3-[6-[4-[(3-fluoro-4-pyridinyl)amino]-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]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-[(3S)-3-[6-[4-[(3-fluoro-4-pyridinyl)amino]-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]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-[(3S)-3-[6-[4-[(3-fluoro-4-pyridinyl)amino]-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]piperidin-1-yl]-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)C5CCN(c6ccc(C7CCC(=O)NC7=O)cn6)CC5)C4)CC3)nc(Nc3ccncc3F)c21.
What is the InChIKey of 3-[6-[4-[(3S)-3-[6-[4-[(3-fluoro-4-pyridinyl)amino]-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]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?
The InChIKey is DISIBPWDCXSVDP-PPQXOOKKSA-N. The full InChI is InChI=1S/C56H65FN12O5/c1-34(2)68-33-60-46-29-45(62-51(50(46)68)61-44-12-18-58-31-43(44)57)36-6-9-42-47(26-36)69(40-27-39(28-40)64-19-4-3-5-20-64)55(74)56(42)16-24-66(25-17-56)54(73)38-15-23-67(32-38)53(72)35-13-21-65(22-14-35)48-10-7-37(30-59-48)41-8-11-49(70)63-52(41)71/h6-7,9-10,12,18,26,29-31,33-35,38-41H,3-5,8,11,13-17,19-25,27-28,32H2,1-2H3,(H,58,61,62)(H,63,70,71)/t38-,39?,40?,41?/m0/s1.
What are the key properties of 3-[6-[4-[(3S)-3-[6-[4-[(3-fluoro-4-pyridinyl)amino]-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]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?
3-[6-[4-[(3S)-3-[6-[4-[(3-fluoro-4-pyridinyl)amino]-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]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione has a molecular weight of 1005.21 g/mol, XLogP of 6.86, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[(3S)-3-[6-[4-[(3-fluoro-4-pyridinyl)amino]-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]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione is sourced from PubChem (CID 168882485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).