N-[1-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]propyl]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

C48H60FN11O6 — CID 142607765

IUPACN-[1-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]propyl]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
SMILESCO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)c(C(=O)NC3CCN(CCCC5CCC(Nc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC3)cn4C(C)C)n2)C[C@H]1F
InChIInChI=1S/C48H60FN11O6/c1-28(2)59-26-34(33-25-51-41(24-38(33)59)54-40-15-19-50-48(55-40)58-23-18-39(66-3)35(49)27-58)44(62)53-31-16-21-57(22-17-31)20-5-6-29-9-11-30(12-10-29)52-36-8-4-7-32-43(36)47(65)60(46(32)64)37-13-14-42(61)56-45(37)63/h4,7-8,15,19,24-26,28-31,35,37,39,52H,5-6,9-14,16-18,20-23,27H2,1-3H3,(H,53,62)(H,56,61,63)(H,50,51,54,55)/t29?,30?,35-,37?,39+/m1/s1
InChIKeyLOGFFTQQSOZQEQ-ZBAWXFGQSA-N
MW906.08 g/mol
LogP5.76
Rot. Bonds14

About N-[1-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]propyl]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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]propyl]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 142607765) has the molecular formula C48H60FN11O6 and a molecular weight of 906.08 g/mol. Its IUPAC name is N-[1-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]propyl]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 NameN-[1-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]propyl]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 CID142607765
Molecular FormulaC48H60FN11O6
Molecular Weight906.08 g/mol
Exact Mass905.47
IUPAC NameN-[1-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]propyl]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
SMILESCO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)c(C(=O)NC3CCN(CCCC5CCC(Nc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC3)cn4C(C)C)n2)C[C@H]1F
InChIInChI=1S/C48H60FN11O6/c1-28(2)59-26-34(33-25-51-41(24-38(33)59)54-40-15-19-50-48(55-40)58-23-18-39(66-3)35(49)27-58)44(62)53-31-16-21-57(22-17-31)20-5-6-29-9-11-30(12-10-29)52-36-8-4-7-32-43(36)47(65)60(46(32)64)37-13-14-42(61)56-45(37)63/h4,7-8,15,19,24-26,28-31,35,37,39,52H,5-6,9-14,16-18,20-23,27H2,1-3H3,(H,53,62)(H,56,61,63)(H,50,51,54,55)/t29?,30?,35-,37?,39+/m1/s1
InChIKeyLOGFFTQQSOZQEQ-ZBAWXFGQSA-N
XLogP5.76
TPSA196.02 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.08
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[1-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]propyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]propyl]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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]propyl]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 142607765) is N-[1-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]propyl]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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]propyl]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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]propyl]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 CO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)c(C(=O)NC3CCN(CCCC5CCC(Nc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC3)cn4C(C)C)n2)C[C@H]1F.
What is the InChIKey of N-[1-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]propyl]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 LOGFFTQQSOZQEQ-ZBAWXFGQSA-N. The full InChI is InChI=1S/C48H60FN11O6/c1-28(2)59-26-34(33-25-51-41(24-38(33)59)54-40-15-19-50-48(55-40)58-23-18-39(66-3)35(49)27-58)44(62)53-31-16-21-57(22-17-31)20-5-6-29-9-11-30(12-10-29)52-36-8-4-7-32-43(36)47(65)60(46(32)64)37-13-14-42(61)56-45(37)63/h4,7-8,15,19,24-26,28-31,35,37,39,52H,5-6,9-14,16-18,20-23,27H2,1-3H3,(H,53,62)(H,56,61,63)(H,50,51,54,55)/t29?,30?,35-,37?,39+/m1/s1.
What are the key properties of N-[1-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]propyl]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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]propyl]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 906.08 g/mol, XLogP of 5.76, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]propyl]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 142607765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).