3-[4-[3,3-difluoro-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]-3-fluoroanilino]piperidine-2,6-dione

C53H56F3N11O4 — CID 177355387

IUPAC3-[4-[3,3-difluoro-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]-3-fluoroanilino]piperidine-2,6-dione
SMILESCOCc1nc2ccc(-c3ccnc4c3cc(CN3CCC(c5ccc(C(=O)N6CCn7nc(CN8CCC(c9ccc(NC%10CCC(=O)NC%10=O)cc9F)C(F)(F)C8)cc7C6)cc5)CC3)n4C)cc2[nH]1
InChIInChI=1S/C53H56F3N11O4/c1-63-38(26-42-40(13-17-57-50(42)63)35-7-10-45-47(23-35)60-48(59-45)30-71-2)28-64-18-14-33(15-19-64)32-3-5-34(6-4-32)52(70)66-21-22-67-39(29-66)24-37(62-67)27-65-20-16-43(53(55,56)31-65)41-9-8-36(25-44(41)54)58-46-11-12-49(68)61-51(46)69/h3-10,13,17,23-26,33,43,46,58H,11-12,14-16,18-22,27-31H2,1-2H3,(H,59,60)(H,61,68,69)
InChIKeyHRFWXMMXYKRKAA-UHFFFAOYSA-N
MW968.10 g/mol
LogP7.48
Rot. Bonds12

About 3-[4-[3,3-difluoro-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]-3-fluoroanilino]piperidine-2,6-dione

3-[4-[3,3-difluoro-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]-3-fluoroanilino]piperidine-2,6-dione (PubChem CID 177355387) has the molecular formula C53H56F3N11O4 and a molecular weight of 968.10 g/mol. Its IUPAC name is 3-[4-[3,3-difluoro-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]-3-fluoroanilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[3,3-difluoro-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]-3-fluoroanilino]piperidine-2,6-dione
PubChem CID177355387
Molecular FormulaC53H56F3N11O4
Molecular Weight968.10 g/mol
Exact Mass967.45
IUPAC Name3-[4-[3,3-difluoro-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]-3-fluoroanilino]piperidine-2,6-dione
SMILESCOCc1nc2ccc(-c3ccnc4c3cc(CN3CCC(c5ccc(C(=O)N6CCn7nc(CN8CCC(c9ccc(NC%10CCC(=O)NC%10=O)cc9F)C(F)(F)C8)cc7C6)cc5)CC3)n4C)cc2[nH]1
InChIInChI=1S/C53H56F3N11O4/c1-63-38(26-42-40(13-17-57-50(42)63)35-7-10-45-47(23-35)60-48(59-45)30-71-2)28-64-18-14-33(15-19-64)32-3-5-34(6-4-32)52(70)66-21-22-67-39(29-66)24-37(62-67)27-65-20-16-43(53(55,56)31-65)41-9-8-36(25-44(41)54)58-46-11-12-49(68)61-51(46)69/h3-10,13,17,23-26,33,43,46,58H,11-12,14-16,18-22,27-31H2,1-2H3,(H,59,60)(H,61,68,69)
InChIKeyHRFWXMMXYKRKAA-UHFFFAOYSA-N
XLogP7.48
TPSA158.54 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500968.10
LogP ≤ 57.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[4-[3,3-difluoro-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]-3-fluoroanilino]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3,3-difluoro-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]-3-fluoroanilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[3,3-difluoro-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]-3-fluoroanilino]piperidine-2,6-dione (CID 177355387) is 3-[4-[3,3-difluoro-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]-3-fluoroanilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[3,3-difluoro-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]-3-fluoroanilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[3,3-difluoro-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]-3-fluoroanilino]piperidine-2,6-dione is COCc1nc2ccc(-c3ccnc4c3cc(CN3CCC(c5ccc(C(=O)N6CCn7nc(CN8CCC(c9ccc(NC%10CCC(=O)NC%10=O)cc9F)C(F)(F)C8)cc7C6)cc5)CC3)n4C)cc2[nH]1.
What is the InChIKey of 3-[4-[3,3-difluoro-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]-3-fluoroanilino]piperidine-2,6-dione?
The InChIKey is HRFWXMMXYKRKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H56F3N11O4/c1-63-38(26-42-40(13-17-57-50(42)63)35-7-10-45-47(23-35)60-48(59-45)30-71-2)28-64-18-14-33(15-19-64)32-3-5-34(6-4-32)52(70)66-21-22-67-39(29-66)24-37(62-67)27-65-20-16-43(53(55,56)31-65)41-9-8-36(25-44(41)54)58-46-11-12-49(68)61-51(46)69/h3-10,13,17,23-26,33,43,46,58H,11-12,14-16,18-22,27-31H2,1-2H3,(H,59,60)(H,61,68,69).
What are the key properties of 3-[4-[3,3-difluoro-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]-3-fluoroanilino]piperidine-2,6-dione?
3-[4-[3,3-difluoro-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]-3-fluoroanilino]piperidine-2,6-dione has a molecular weight of 968.10 g/mol, XLogP of 7.48, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3,3-difluoro-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]-3-fluoroanilino]piperidine-2,6-dione is sourced from PubChem (CID 177355387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).