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,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide

C50H62FN13O7 — CID 142607706

IUPAC1-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,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide
SMILESCO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)c(C(=O)NC3CCN(C(=O)N5CCN(CCCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC3)cn4C3CCCC3)n2)C[C@H]1F
InChIInChI=1S/C50H62FN13O7/c1-71-40-16-22-62(30-36(40)51)49-53-18-13-41(57-49)56-42-27-39-34(28-54-42)35(29-63(39)32-7-2-3-8-32)45(66)55-31-14-20-60(21-15-31)50(70)61-25-23-59(24-26-61)19-5-4-17-52-37-10-6-9-33-44(37)48(69)64(47(33)68)38-11-12-43(65)58-46(38)67/h6,9-10,13,18,27-29,31-32,36,38,40,52H,2-5,7-8,11-12,14-17,19-26,30H2,1H3,(H,55,66)(H,58,65,67)(H,53,54,56,57)/t36-,38?,40+/m1/s1
InChIKeyGKYUWMQIOUVXOZ-HQNGVIKYSA-N
MW976.13 g/mol
LogP4.47
Rot. Bonds14

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,4S)-3-fluoro-4-methoxypiperidin-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,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide (PubChem CID 142607706) has the molecular formula C50H62FN13O7 and a molecular weight of 976.13 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,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-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,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide
PubChem CID142607706
Molecular FormulaC50H62FN13O7
Molecular Weight976.13 g/mol
Exact Mass975.49
IUPAC Name1-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,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide
SMILESCO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)c(C(=O)NC3CCN(C(=O)N5CCN(CCCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC3)cn4C3CCCC3)n2)C[C@H]1F
InChIInChI=1S/C50H62FN13O7/c1-71-40-16-22-62(30-36(40)51)49-53-18-13-41(57-49)56-42-27-39-34(28-54-42)35(29-63(39)32-7-2-3-8-32)45(66)55-31-14-20-60(21-15-31)50(70)61-25-23-59(24-26-61)19-5-4-17-52-37-10-6-9-33-44(37)48(69)64(47(33)68)38-11-12-43(65)58-46(38)67/h6,9-10,13,18,27-29,31-32,36,38,40,52H,2-5,7-8,11-12,14-17,19-26,30H2,1H3,(H,55,66)(H,58,65,67)(H,53,54,56,57)/t36-,38?,40+/m1/s1
InChIKeyGKYUWMQIOUVXOZ-HQNGVIKYSA-N
XLogP4.47
TPSA219.57 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.13
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[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 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,4S)-3-fluoro-4-methoxypiperidin-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,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide (CID 142607706) 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,4S)-3-fluoro-4-methoxypiperidin-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,4S)-3-fluoro-4-methoxypiperidin-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,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide is CO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)c(C(=O)NC3CCN(C(=O)N5CCN(CCCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC3)cn4C3CCCC3)n2)C[C@H]1F.
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,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide?
The InChIKey is GKYUWMQIOUVXOZ-HQNGVIKYSA-N. The full InChI is InChI=1S/C50H62FN13O7/c1-71-40-16-22-62(30-36(40)51)49-53-18-13-41(57-49)56-42-27-39-34(28-54-42)35(29-63(39)32-7-2-3-8-32)45(66)55-31-14-20-60(21-15-31)50(70)61-25-23-59(24-26-61)19-5-4-17-52-37-10-6-9-33-44(37)48(69)64(47(33)68)38-11-12-43(65)58-46(38)67/h6,9-10,13,18,27-29,31-32,36,38,40,52H,2-5,7-8,11-12,14-17,19-26,30H2,1H3,(H,55,66)(H,58,65,67)(H,53,54,56,57)/t36-,38?,40+/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,4S)-3-fluoro-4-methoxypiperidin-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,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide has a molecular weight of 976.13 g/mol, XLogP of 4.47, 14 rotatable bonds, 4 hydrogen bond donors, and 15 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,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide is sourced from PubChem (CID 142607706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).