3-[4-[1-[[5-[3,5-difluoro-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[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

C50H54F3N11O4 — CID 177301244

About 3-[4-[1-[[5-[3,5-difluoro-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[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-[1-[[5-[3,5-difluoro-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[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 177301244) has the molecular formula C50H54F3N11O4 and a molecular weight of 930.05 g/mol. Its IUPAC name is 3-[4-[1-[[5-[3,5-difluoro-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[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 Name: 3-[4-[1-[[5-[3,5-difluoro-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[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: 177301244
• Molecular Formula: C50H54F3N11O4
• Molecular Weight: 930.05 g/mol
• Exact Mass: 929.43
• IUPAC Name: 3-[4-[1-[[5-[3,5-difluoro-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[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
• SMILES: CNc1ccn(-c2ccnc3c2cc(CN2CCC(c4c(F)cc(C(=O)N5CCn6nc(CN7CCC(c8ccc(NC9CCC(=O)NC9=O)cc8F)CC7)cc6C5)cc4F)CC2)n3C)c(=O)c1
• InChI: InChI=1S/C50H54F3N11O4/c1-54-33-12-18-63(46(66)25-33)44-7-13-55-48-39(44)26-36(59(48)2)28-61-16-10-31(11-17-61)47-41(52)21-32(22-42(47)53)50(68)62-19-20-64-37(29-62)23-35(58-64)27-60-14-8-30(9-15-60)38-4-3-34(24-40(38)51)56-43-5-6-45(65)57-49(43)67/h3-4,7,12-13,18,21-26,30-31,43,54,56H,5-6,8-11,14-17,19-20,27-29H2,1-2H3,(H,57,65,67)
• InChIKey: OGEDDMWNTOMLOF-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 154.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.05
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[[5-[3,5-difluoro-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[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-[1-[[5-[3,5-difluoro-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[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 177301244) is 3-[4-[1-[[5-[3,5-difluoro-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[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-[1-[[5-[3,5-difluoro-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[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-[1-[[5-[3,5-difluoro-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[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 CNc1ccn(-c2ccnc3c2cc(CN2CCC(c4c(F)cc(C(=O)N5CCn6nc(CN7CCC(c8ccc(NC9CCC(=O)NC9=O)cc8F)CC7)cc6C5)cc4F)CC2)n3C)c(=O)c1.

What is the InChIKey of 3-[4-[1-[[5-[3,5-difluoro-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[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 OGEDDMWNTOMLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54F3N11O4/c1-54-33-12-18-63(46(66)25-33)44-7-13-55-48-39(44)26-36(59(48)2)28-61-16-10-31(11-17-61)47-41(52)21-32(22-42(47)53)50(68)62-19-20-64-37(29-62)23-35(58-64)27-60-14-8-30(9-15-60)38-4-3-34(24-40(38)51)56-43-5-6-45(65)57-49(43)67/h3-4,7,12-13,18,21-26,30-31,43,54,56H,5-6,8-11,14-17,19-20,27-29H2,1-2H3,(H,57,65,67).

What are the key properties of 3-[4-[1-[[5-[3,5-difluoro-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[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-[1-[[5-[3,5-difluoro-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[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 930.05 g/mol, XLogP of 6.01, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[[5-[3,5-difluoro-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[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 177301244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).