3-[6-[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]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione

C57H66FN11O5 — CID 168882122

IUPAC3-[6-[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]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(Nc3ccccc3F)c21
InChIInChI=1S/C57H66FN11O5/c1-35(2)68-34-60-47-31-46(62-52(51(47)68)61-45-9-5-4-8-44(45)58)37-10-13-43-48(28-37)69(41-29-40(30-41)64-21-6-3-7-22-64)56(74)57(43)19-26-66(27-20-57)55(73)39-18-25-67(33-39)54(72)36-16-23-65(24-17-36)49-14-11-38(32-59-49)42-12-15-50(70)63-53(42)71/h4-5,8-11,13-14,28,31-32,34-36,39-42H,3,6-7,12,15-27,29-30,33H2,1-2H3,(H,61,62)(H,63,70,71)/t39-,40?,41?,42?/m1/s1
InChIKeyWWLLNSDAVJUNMG-BTGNYHBXSA-N
MW1004.22 g/mol
LogP7.47
Rot. Bonds10

About 3-[6-[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]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione

3-[6-[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]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione (PubChem CID 168882122) has the molecular formula C57H66FN11O5 and a molecular weight of 1004.22 g/mol. Its IUPAC name is 3-[6-[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]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[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]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
PubChem CID168882122
Molecular FormulaC57H66FN11O5
Molecular Weight1004.22 g/mol
Exact Mass1003.52
IUPAC Name3-[6-[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]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(Nc3ccccc3F)c21
InChIInChI=1S/C57H66FN11O5/c1-35(2)68-34-60-47-31-46(62-52(51(47)68)61-45-9-5-4-8-44(45)58)37-10-13-43-48(28-37)69(41-29-40(30-41)64-21-6-3-7-22-64)56(74)57(43)19-26-66(27-20-57)55(73)39-18-25-67(33-39)54(72)36-16-23-65(24-17-36)49-14-11-38(32-59-49)42-12-15-50(70)63-53(42)71/h4-5,8-11,13-14,28,31-32,34-36,39-42H,3,6-7,12,15-27,29-30,33H2,1-2H3,(H,61,62)(H,63,70,71)/t39-,40?,41?,42?/m1/s1
InChIKeyWWLLNSDAVJUNMG-BTGNYHBXSA-N
XLogP7.47
TPSA169.21 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001004.22
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[6-[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]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-[(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]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[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]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione (CID 168882122) is 3-[6-[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]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[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]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[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]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(Nc3ccccc3F)c21.
What is the InChIKey of 3-[6-[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]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?
The InChIKey is WWLLNSDAVJUNMG-BTGNYHBXSA-N. The full InChI is InChI=1S/C57H66FN11O5/c1-35(2)68-34-60-47-31-46(62-52(51(47)68)61-45-9-5-4-8-44(45)58)37-10-13-43-48(28-37)69(41-29-40(30-41)64-21-6-3-7-22-64)56(74)57(43)19-26-66(27-20-57)55(73)39-18-25-67(33-39)54(72)36-16-23-65(24-17-36)49-14-11-38(32-59-49)42-12-15-50(70)63-53(42)71/h4-5,8-11,13-14,28,31-32,34-36,39-42H,3,6-7,12,15-27,29-30,33H2,1-2H3,(H,61,62)(H,63,70,71)/t39-,40?,41?,42?/m1/s1.
What are the key properties of 3-[6-[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]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione?
3-[6-[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]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione has a molecular weight of 1004.22 g/mol, XLogP of 7.47, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[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]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione is sourced from PubChem (CID 168882122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).