N-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]butyl]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

C43H54FN11O6 — CID 155161561

IUPACN-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]butyl]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(CCCCNc5cccc6c5C(O)N(C5CCC(=O)NC5=O)C6=O)CC3)cn4C(C)C)n2)C[C@H]1F
InChIInChI=1S/C43H54FN11O6/c1-25(2)54-23-29(28-22-47-36(21-33(28)54)49-35-11-16-46-43(50-35)53-20-14-34(61-3)30(44)24-53)39(57)48-26-12-18-52(19-13-26)17-5-4-15-45-31-8-6-7-27-38(31)42(60)55(41(27)59)32-9-10-37(56)51-40(32)58/h6-8,11,16,21-23,25-26,30,32,34,42,45,60H,4-5,9-10,12-15,17-20,24H2,1-3H3,(H,48,57)(H,51,56,58)(H,46,47,49,50)/t30-,32?,34+,42?/m1/s1
InChIKeyBQBVHRQLYJBPKI-OOIDBCJESA-N
MW839.97 g/mol
LogP4.05
Rot. Bonds14

About N-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]butyl]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-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]butyl]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 155161561) has the molecular formula C43H54FN11O6 and a molecular weight of 839.97 g/mol. Its IUPAC name is N-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]butyl]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-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]butyl]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 CID155161561
Molecular FormulaC43H54FN11O6
Molecular Weight839.97 g/mol
Exact Mass839.42
IUPAC NameN-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]butyl]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(CCCCNc5cccc6c5C(O)N(C5CCC(=O)NC5=O)C6=O)CC3)cn4C(C)C)n2)C[C@H]1F
InChIInChI=1S/C43H54FN11O6/c1-25(2)54-23-29(28-22-47-36(21-33(28)54)49-35-11-16-46-43(50-35)53-20-14-34(61-3)30(44)24-53)39(57)48-26-12-18-52(19-13-26)17-5-4-15-45-31-8-6-7-27-38(31)42(60)55(41(27)59)32-9-10-37(56)51-40(32)58/h6-8,11,16,21-23,25-26,30,32,34,42,45,60H,4-5,9-10,12-15,17-20,24H2,1-3H3,(H,48,57)(H,51,56,58)(H,46,47,49,50)/t30-,32?,34+,42?/m1/s1
InChIKeyBQBVHRQLYJBPKI-OOIDBCJESA-N
XLogP4.05
TPSA199.18 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.97
LogP ≤ 54.05
H-Bond Donors ≤ 55
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-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]butyl]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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]butyl]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-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]butyl]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 155161561) is N-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]butyl]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-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]butyl]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-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]butyl]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(CCCCNc5cccc6c5C(O)N(C5CCC(=O)NC5=O)C6=O)CC3)cn4C(C)C)n2)C[C@H]1F.
What is the InChIKey of N-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]butyl]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 BQBVHRQLYJBPKI-OOIDBCJESA-N. The full InChI is InChI=1S/C43H54FN11O6/c1-25(2)54-23-29(28-22-47-36(21-33(28)54)49-35-11-16-46-43(50-35)53-20-14-34(61-3)30(44)24-53)39(57)48-26-12-18-52(19-13-26)17-5-4-15-45-31-8-6-7-27-38(31)42(60)55(41(27)59)32-9-10-37(56)51-40(32)58/h6-8,11,16,21-23,25-26,30,32,34,42,45,60H,4-5,9-10,12-15,17-20,24H2,1-3H3,(H,48,57)(H,51,56,58)(H,46,47,49,50)/t30-,32?,34+,42?/m1/s1.
What are the key properties of N-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]butyl]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-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]butyl]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 839.97 g/mol, XLogP of 4.05, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]butyl]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 155161561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).