N-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]azetidin-3-yl]oxypropyl]piperidin-4-yl]-6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide

C45H54FN11O7 — CID 154639368

About N-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]azetidin-3-yl]oxypropyl]piperidin-4-yl]-6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide

N-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]azetidin-3-yl]oxypropyl]piperidin-4-yl]-6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide (PubChem CID 154639368) has the molecular formula C45H54FN11O7 and a molecular weight of 879.99 g/mol. Its IUPAC name is N-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]azetidin-3-yl]oxypropyl]piperidin-4-yl]-6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]azetidin-3-yl]oxypropyl]piperidin-4-yl]-6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide
• PubChem CID: 154639368
• Molecular Formula: C45H54FN11O7
• Molecular Weight: 879.99 g/mol
• Exact Mass: 879.42
• IUPAC Name: N-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]azetidin-3-yl]oxypropyl]piperidin-4-yl]-6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide
• SMILES: CO[C@@H]1CCN(c2nccc(Nc3cc4c(cn3)c(C(=O)NC3CCN(CCCOC5CN(c6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)CC3)cn4C(C)C)n2)C[C@@H]1F
• InChI: InChI=1S/C45H54FN11O7/c1-26(2)56-24-31(30-21-48-38(20-35(30)56)50-37-10-14-47-45(51-37)54-18-13-36(63-3)32(46)25-54)41(59)49-27-11-16-53(17-12-27)15-5-19-64-28-22-55(23-28)33-7-4-6-29-40(33)44(62)57(43(29)61)34-8-9-39(58)52-42(34)60/h4,6-7,10,14,20-21,24,26-28,32,34,36H,5,8-9,11-13,15-19,22-23,25H2,1-3H3,(H,49,59)(H,52,58,60)(H,47,48,50,51)/t32-,34?,36+/m0/s1
• InChIKey: QMGVIJDHKQJBKD-WQDJTFPISA-N
• XLogP: 3.60
• TPSA: 196.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.99
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]azetidin-3-yl]oxypropyl]piperidin-4-yl]-6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide?

The IUPAC name of N-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]azetidin-3-yl]oxypropyl]piperidin-4-yl]-6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide (CID 154639368) is N-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]azetidin-3-yl]oxypropyl]piperidin-4-yl]-6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide.

What is the SMILES notation for N-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]azetidin-3-yl]oxypropyl]piperidin-4-yl]-6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide?

The canonical SMILES for N-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]azetidin-3-yl]oxypropyl]piperidin-4-yl]-6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide is CO[C@@H]1CCN(c2nccc(Nc3cc4c(cn3)c(C(=O)NC3CCN(CCCOC5CN(c6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)CC3)cn4C(C)C)n2)C[C@@H]1F.

What is the InChIKey of N-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]azetidin-3-yl]oxypropyl]piperidin-4-yl]-6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide?

The InChIKey is QMGVIJDHKQJBKD-WQDJTFPISA-N. The full InChI is InChI=1S/C45H54FN11O7/c1-26(2)56-24-31(30-21-48-38(20-35(30)56)50-37-10-14-47-45(51-37)54-18-13-36(63-3)32(46)25-54)41(59)49-27-11-16-53(17-12-27)15-5-19-64-28-22-55(23-28)33-7-4-6-29-40(33)44(62)57(43(29)61)34-8-9-39(58)52-42(34)60/h4,6-7,10,14,20-21,24,26-28,32,34,36H,5,8-9,11-13,15-19,22-23,25H2,1-3H3,(H,49,59)(H,52,58,60)(H,47,48,50,51)/t32-,34?,36+/m0/s1.

What are the key properties of N-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]azetidin-3-yl]oxypropyl]piperidin-4-yl]-6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide?

N-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]azetidin-3-yl]oxypropyl]piperidin-4-yl]-6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide has a molecular weight of 879.99 g/mol, XLogP of 3.60, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]azetidin-3-yl]oxypropyl]piperidin-4-yl]-6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide is sourced from PubChem (CID 154639368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).