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

C45H56FN11O6 — CID 155142987

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

N-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexan-3-yl]piperidin-4-yl]-6-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide (PubChem CID 155142987) has the molecular formula C45H56FN11O6 and a molecular weight of 866.01 g/mol. Its IUPAC name is N-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexan-3-yl]piperidin-4-yl]-6-[[2-[(3R,4S)-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-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexan-3-yl]piperidin-4-yl]-6-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide
• PubChem CID: 155142987
• Molecular Formula: C45H56FN11O6
• Molecular Weight: 866.01 g/mol
• Exact Mass: 865.44
• IUPAC Name: N-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexan-3-yl]piperidin-4-yl]-6-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide
• SMILES: CCCC(CC)(Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)N1CCC(NC(=O)c2cn(C(C)C)c3cc(Nc4ccnc(N5CC[C@H](OC)[C@H](F)C5)n4)ncc23)CC1
• InChI: InChI=1S/C45H56FN11O6/c1-6-17-45(7-2,53-32-10-8-9-28-39(32)43(62)57(42(28)61)33-11-12-38(58)52-41(33)60)55-20-14-27(15-21-55)49-40(59)30-24-56(26(3)4)34-22-37(48-23-29(30)34)50-36-13-18-47-44(51-36)54-19-16-35(63-5)31(46)25-54/h8-10,13,18,22-24,26-27,31,33,35,53H,6-7,11-12,14-17,19-21,25H2,1-5H3,(H,49,59)(H,52,58,60)(H,47,48,50,51)/t31-,33?,35+,45?/m1/s1
• InChIKey: GNGOTZPCOYLAOX-CBEUCTAESA-N
• XLogP: 5.33
• TPSA: 196.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.01
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexan-3-yl]piperidin-4-yl]-6-[[2-[(3R,4S)-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-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexan-3-yl]piperidin-4-yl]-6-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide (CID 155142987) is N-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexan-3-yl]piperidin-4-yl]-6-[[2-[(3R,4S)-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-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexan-3-yl]piperidin-4-yl]-6-[[2-[(3R,4S)-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-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexan-3-yl]piperidin-4-yl]-6-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide is CCCC(CC)(Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)N1CCC(NC(=O)c2cn(C(C)C)c3cc(Nc4ccnc(N5CC[C@H](OC)[C@H](F)C5)n4)ncc23)CC1.

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

The InChIKey is GNGOTZPCOYLAOX-CBEUCTAESA-N. The full InChI is InChI=1S/C45H56FN11O6/c1-6-17-45(7-2,53-32-10-8-9-28-39(32)43(62)57(42(28)61)33-11-12-38(58)52-41(33)60)55-20-14-27(15-21-55)49-40(59)30-24-56(26(3)4)34-22-37(48-23-29(30)34)50-36-13-18-47-44(51-36)54-19-16-35(63-5)31(46)25-54/h8-10,13,18,22-24,26-27,31,33,35,53H,6-7,11-12,14-17,19-21,25H2,1-5H3,(H,49,59)(H,52,58,60)(H,47,48,50,51)/t31-,33?,35+,45?/m1/s1.

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

N-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexan-3-yl]piperidin-4-yl]-6-[[2-[(3R,4S)-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 866.01 g/mol, XLogP of 5.33, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexan-3-yl]piperidin-4-yl]-6-[[2-[(3R,4S)-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 155142987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).