3-[3-fluoro-4-[1-[[5-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione

C53H58FN11O4 — CID 177355550

IUPAC3-[3-fluoro-4-[1-[[5-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione
SMILESCOCc1nc2ccc(-c3ccnc4c3cc(CN3CCC(c5ccc(C(=O)N6CCn7nc(CN8CCC(c9ccc(NC%10CCC(=O)NC%10=O)cc9F)CC8)cc7C6)cc5)CC3)n4C)cc2[nH]1
InChIInChI=1S/C53H58FN11O4/c1-61-40(28-44-42(13-18-55-51(44)61)37-7-10-46-48(25-37)58-49(57-46)32-69-2)30-63-19-14-34(15-20-63)33-3-5-36(6-4-33)53(68)64-23-24-65-41(31-64)26-39(60-65)29-62-21-16-35(17-22-62)43-9-8-38(27-45(43)54)56-47-11-12-50(66)59-52(47)67/h3-10,13,18,25-28,34-35,47,56H,11-12,14-17,19-24,29-32H2,1-2H3,(H,57,58)(H,59,66,67)
InChIKeyDWPUNHWCVJESEZ-UHFFFAOYSA-N
MW932.12 g/mol
LogP7.23
Rot. Bonds12

About 3-[3-fluoro-4-[1-[[5-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione

3-[3-fluoro-4-[1-[[5-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 177355550) has the molecular formula C53H58FN11O4 and a molecular weight of 932.12 g/mol. Its IUPAC name is 3-[3-fluoro-4-[1-[[5-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-fluoro-4-[1-[[5-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione
PubChem CID177355550
Molecular FormulaC53H58FN11O4
Molecular Weight932.12 g/mol
Exact Mass931.47
IUPAC Name3-[3-fluoro-4-[1-[[5-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione
SMILESCOCc1nc2ccc(-c3ccnc4c3cc(CN3CCC(c5ccc(C(=O)N6CCn7nc(CN8CCC(c9ccc(NC%10CCC(=O)NC%10=O)cc9F)CC8)cc7C6)cc5)CC3)n4C)cc2[nH]1
InChIInChI=1S/C53H58FN11O4/c1-61-40(28-44-42(13-18-55-51(44)61)37-7-10-46-48(25-37)58-49(57-46)32-69-2)30-63-19-14-34(15-20-63)33-3-5-36(6-4-33)53(68)64-23-24-65-41(31-64)26-39(60-65)29-62-21-16-35(17-22-62)43-9-8-38(27-45(43)54)56-47-11-12-50(66)59-52(47)67/h3-10,13,18,25-28,34-35,47,56H,11-12,14-17,19-24,29-32H2,1-2H3,(H,57,58)(H,59,66,67)
InChIKeyDWPUNHWCVJESEZ-UHFFFAOYSA-N
XLogP7.23
TPSA158.54 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.12
LogP ≤ 57.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[1-[[5-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
The IUPAC name of 3-[3-fluoro-4-[1-[[5-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione (CID 177355550) is 3-[3-fluoro-4-[1-[[5-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-fluoro-4-[1-[[5-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[3-fluoro-4-[1-[[5-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione is COCc1nc2ccc(-c3ccnc4c3cc(CN3CCC(c5ccc(C(=O)N6CCn7nc(CN8CCC(c9ccc(NC%10CCC(=O)NC%10=O)cc9F)CC8)cc7C6)cc5)CC3)n4C)cc2[nH]1.
What is the InChIKey of 3-[3-fluoro-4-[1-[[5-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
The InChIKey is DWPUNHWCVJESEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H58FN11O4/c1-61-40(28-44-42(13-18-55-51(44)61)37-7-10-46-48(25-37)58-49(57-46)32-69-2)30-63-19-14-34(15-20-63)33-3-5-36(6-4-33)53(68)64-23-24-65-41(31-64)26-39(60-65)29-62-21-16-35(17-22-62)43-9-8-38(27-45(43)54)56-47-11-12-50(66)59-52(47)67/h3-10,13,18,25-28,34-35,47,56H,11-12,14-17,19-24,29-32H2,1-2H3,(H,57,58)(H,59,66,67).
What are the key properties of 3-[3-fluoro-4-[1-[[5-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
3-[3-fluoro-4-[1-[[5-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione has a molecular weight of 932.12 g/mol, XLogP of 7.23, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[1-[[5-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 177355550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).