N-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]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

C44H54FN11O6 — CID 142607701

IUPACN-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]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(CCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC3)cn4C(C)C)n2)C[C@H]1F
InChIInChI=1S/C44H54FN11O6/c1-26(2)55-24-30(29-23-48-37(22-34(29)55)50-36-12-17-47-44(51-36)54-21-15-35(62-3)31(45)25-54)40(58)49-27-13-19-53(20-14-27)18-6-4-5-16-46-32-9-7-8-28-39(32)43(61)56(42(28)60)33-10-11-38(57)52-41(33)59/h7-9,12,17,22-24,26-27,31,33,35,46H,4-6,10-11,13-16,18-21,25H2,1-3H3,(H,49,58)(H,52,57,59)(H,47,48,50,51)/t31-,33?,35+/m1/s1
InChIKeyCLBFJJYTJATRBA-INNCGJPSSA-N
MW851.99 g/mol
LogP4.59
Rot. Bonds15

About N-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]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 142607701) has the molecular formula C44H54FN11O6 and a molecular weight of 851.99 g/mol. Its IUPAC name is N-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]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 CID142607701
Molecular FormulaC44H54FN11O6
Molecular Weight851.99 g/mol
Exact Mass851.42
IUPAC NameN-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]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(CCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC3)cn4C(C)C)n2)C[C@H]1F
InChIInChI=1S/C44H54FN11O6/c1-26(2)55-24-30(29-23-48-37(22-34(29)55)50-36-12-17-47-44(51-36)54-21-15-35(62-3)31(45)25-54)40(58)49-27-13-19-53(20-14-27)18-6-4-5-16-46-32-9-7-8-28-39(32)43(61)56(42(28)60)33-10-11-38(57)52-41(33)59/h7-9,12,17,22-24,26-27,31,33,35,46H,4-6,10-11,13-16,18-21,25H2,1-3H3,(H,49,58)(H,52,57,59)(H,47,48,50,51)/t31-,33?,35+/m1/s1
InChIKeyCLBFJJYTJATRBA-INNCGJPSSA-N
XLogP4.59
TPSA196.02 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.99
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]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 142607701) is N-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]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(CCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC3)cn4C(C)C)n2)C[C@H]1F.
What is the InChIKey of N-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]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 CLBFJJYTJATRBA-INNCGJPSSA-N. The full InChI is InChI=1S/C44H54FN11O6/c1-26(2)55-24-30(29-23-48-37(22-34(29)55)50-36-12-17-47-44(51-36)54-21-15-35(62-3)31(45)25-54)40(58)49-27-13-19-53(20-14-27)18-6-4-5-16-46-32-9-7-8-28-39(32)43(61)56(42(28)60)33-10-11-38(57)52-41(33)59/h7-9,12,17,22-24,26-27,31,33,35,46H,4-6,10-11,13-16,18-21,25H2,1-3H3,(H,49,58)(H,52,57,59)(H,47,48,50,51)/t31-,33?,35+/m1/s1.
What are the key properties of N-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]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 851.99 g/mol, XLogP of 4.59, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]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 142607701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).