1-cyclopentyl-N-[1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazine-1-carbonyl]piperidin-4-yl]-6-[[2-[(3R)-3-fluoropiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide

C49H60FN13O6 — CID 142607721

About 1-cyclopentyl-N-[1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazine-1-carbonyl]piperidin-4-yl]-6-[[2-[(3R)-3-fluoropiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide

1-cyclopentyl-N-[1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazine-1-carbonyl]piperidin-4-yl]-6-[[2-[(3R)-3-fluoropiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide (PubChem CID 142607721) has the molecular formula C49H60FN13O6 and a molecular weight of 946.10 g/mol. Its IUPAC name is 1-cyclopentyl-N-[1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazine-1-carbonyl]piperidin-4-yl]-6-[[2-[(3R)-3-fluoropiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-cyclopentyl-N-[1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazine-1-carbonyl]piperidin-4-yl]-6-[[2-[(3R)-3-fluoropiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide
• PubChem CID: 142607721
• Molecular Formula: C49H60FN13O6
• Molecular Weight: 946.10 g/mol
• Exact Mass: 945.48
• IUPAC Name: 1-cyclopentyl-N-[1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazine-1-carbonyl]piperidin-4-yl]-6-[[2-[(3R)-3-fluoropiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCCCCN4CCN(C(=O)N5CCC(NC(=O)c6cn(C7CCCC7)c7cc(Nc8ccnc(N9CCC[C@@H](F)C9)n8)ncc67)CC5)CC4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C49H60FN13O6/c50-31-7-6-20-61(29-31)48-52-18-14-40(56-48)55-41-27-39-35(28-53-41)36(30-62(39)33-8-1-2-9-33)44(65)54-32-15-21-59(22-16-32)49(69)60-25-23-58(24-26-60)19-4-3-17-51-37-11-5-10-34-43(37)47(68)63(46(34)67)38-12-13-42(64)57-45(38)66/h5,10-11,14,18,27-28,30-33,38,51H,1-4,6-9,12-13,15-17,19-26,29H2,(H,54,65)(H,57,64,66)(H,52,53,55,56)/t31-,38?/m1/s1
• InChIKey: IGQNPXYVQNCASR-LERZKORDSA-N
• XLogP: 4.85
• TPSA: 210.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.10
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 1-cyclopentyl-N-[1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazine-1-carbonyl]piperidin-4-yl]-6-[[2-[(3R)-3-fluoropiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide?

The IUPAC name of 1-cyclopentyl-N-[1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazine-1-carbonyl]piperidin-4-yl]-6-[[2-[(3R)-3-fluoropiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide (CID 142607721) is 1-cyclopentyl-N-[1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazine-1-carbonyl]piperidin-4-yl]-6-[[2-[(3R)-3-fluoropiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide.

What is the SMILES notation for 1-cyclopentyl-N-[1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazine-1-carbonyl]piperidin-4-yl]-6-[[2-[(3R)-3-fluoropiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide?

The canonical SMILES for 1-cyclopentyl-N-[1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazine-1-carbonyl]piperidin-4-yl]-6-[[2-[(3R)-3-fluoropiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide is O=C1CCC(N2C(=O)c3cccc(NCCCCN4CCN(C(=O)N5CCC(NC(=O)c6cn(C7CCCC7)c7cc(Nc8ccnc(N9CCC[C@@H](F)C9)n8)ncc67)CC5)CC4)c3C2=O)C(=O)N1.

What is the InChIKey of 1-cyclopentyl-N-[1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazine-1-carbonyl]piperidin-4-yl]-6-[[2-[(3R)-3-fluoropiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide?

The InChIKey is IGQNPXYVQNCASR-LERZKORDSA-N. The full InChI is InChI=1S/C49H60FN13O6/c50-31-7-6-20-61(29-31)48-52-18-14-40(56-48)55-41-27-39-35(28-53-41)36(30-62(39)33-8-1-2-9-33)44(65)54-32-15-21-59(22-16-32)49(69)60-25-23-58(24-26-60)19-4-3-17-51-37-11-5-10-34-43(37)47(68)63(46(34)67)38-12-13-42(64)57-45(38)66/h5,10-11,14,18,27-28,30-33,38,51H,1-4,6-9,12-13,15-17,19-26,29H2,(H,54,65)(H,57,64,66)(H,52,53,55,56)/t31-,38?/m1/s1.

What are the key properties of 1-cyclopentyl-N-[1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazine-1-carbonyl]piperidin-4-yl]-6-[[2-[(3R)-3-fluoropiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide?

1-cyclopentyl-N-[1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazine-1-carbonyl]piperidin-4-yl]-6-[[2-[(3R)-3-fluoropiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide has a molecular weight of 946.10 g/mol, XLogP of 4.85, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-N-[1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazine-1-carbonyl]piperidin-4-yl]-6-[[2-[(3R)-3-fluoropiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide is sourced from PubChem (CID 142607721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).