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

C47H58FN11O6 — CID 142607695

IUPAC1-cyclopentyl-N-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-6-[[2-[(3S,4R)-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(CCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC3)cn4C3CCCC3)n2)C[C@@H]1F
InChIInChI=1S/C47H58FN11O6/c1-65-38-18-24-57(28-34(38)48)47-50-20-15-39(54-47)53-40-25-37-32(26-51-40)33(27-58(37)30-9-4-5-10-30)43(61)52-29-16-22-56(23-17-29)21-7-3-2-6-19-49-35-12-8-11-31-42(35)46(64)59(45(31)63)36-13-14-41(60)55-44(36)62/h8,11-12,15,20,25-27,29-30,34,36,38,49H,2-7,9-10,13-14,16-19,21-24,28H2,1H3,(H,52,61)(H,55,60,62)(H,50,51,53,54)/t34-,36?,38+/m0/s1
InChIKeyXVCWAQLVPAZOGW-NAVDLDTKSA-N
MW892.05 g/mol
LogP5.52
Rot. Bonds16

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

1-cyclopentyl-N-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide (PubChem CID 142607695) has the molecular formula C47H58FN11O6 and a molecular weight of 892.05 g/mol. Its IUPAC name is 1-cyclopentyl-N-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-cyclopentyl-N-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide
PubChem CID142607695
Molecular FormulaC47H58FN11O6
Molecular Weight892.05 g/mol
Exact Mass891.46
IUPAC Name1-cyclopentyl-N-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-6-[[2-[(3S,4R)-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(CCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC3)cn4C3CCCC3)n2)C[C@@H]1F
InChIInChI=1S/C47H58FN11O6/c1-65-38-18-24-57(28-34(38)48)47-50-20-15-39(54-47)53-40-25-37-32(26-51-40)33(27-58(37)30-9-4-5-10-30)43(61)52-29-16-22-56(23-17-29)21-7-3-2-6-19-49-35-12-8-11-31-42(35)46(64)59(45(31)63)36-13-14-41(60)55-44(36)62/h8,11-12,15,20,25-27,29-30,34,36,38,49H,2-7,9-10,13-14,16-19,21-24,28H2,1H3,(H,52,61)(H,55,60,62)(H,50,51,53,54)/t34-,36?,38+/m0/s1
InChIKeyXVCWAQLVPAZOGW-NAVDLDTKSA-N
XLogP5.52
TPSA196.02 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.05
LogP ≤ 55.52
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 1-cyclopentyl-N-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-N-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-6-[[2-[(3S,4R)-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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide (CID 142607695) is 1-cyclopentyl-N-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-6-[[2-[(3S,4R)-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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-6-[[2-[(3S,4R)-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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-6-[[2-[(3S,4R)-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(CCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC3)cn4C3CCCC3)n2)C[C@@H]1F.
What is the InChIKey of 1-cyclopentyl-N-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide?
The InChIKey is XVCWAQLVPAZOGW-NAVDLDTKSA-N. The full InChI is InChI=1S/C47H58FN11O6/c1-65-38-18-24-57(28-34(38)48)47-50-20-15-39(54-47)53-40-25-37-32(26-51-40)33(27-58(37)30-9-4-5-10-30)43(61)52-29-16-22-56(23-17-29)21-7-3-2-6-19-49-35-12-8-11-31-42(35)46(64)59(45(31)63)36-13-14-41(60)55-44(36)62/h8,11-12,15,20,25-27,29-30,34,36,38,49H,2-7,9-10,13-14,16-19,21-24,28H2,1H3,(H,52,61)(H,55,60,62)(H,50,51,53,54)/t34-,36?,38+/m0/s1.
What are the key properties of 1-cyclopentyl-N-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide?
1-cyclopentyl-N-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide has a molecular weight of 892.05 g/mol, XLogP of 5.52, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-N-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide is sourced from PubChem (CID 142607695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).