6-[[2-(3,3-difluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-N-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide

C45H55F2N11O6 — CID 142607719

IUPAC6-[[2-(3,3-difluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-N-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide
SMILESCOC1CCN(c2nccc(Nc3cc4c(cn3)c(C(=O)NC3CCN(CCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC3)cn4C(C)C)n2)CC1(F)F
InChIInChI=1S/C45H55F2N11O6/c1-27(2)57-25-31(30-24-50-37(23-34(30)57)52-36-13-18-49-44(53-36)56-22-16-35(64-3)45(46,47)26-56)40(60)51-28-14-20-55(21-15-28)19-7-5-4-6-17-48-32-10-8-9-29-39(32)43(63)58(42(29)62)33-11-12-38(59)54-41(33)61/h8-10,13,18,23-25,27-28,33,35,48H,4-7,11-12,14-17,19-22,26H2,1-3H3,(H,51,60)(H,54,59,61)(H,49,50,52,53)
InChIKeyDJRUEBHEYAFWPD-UHFFFAOYSA-N
MW884.00 g/mol
LogP5.28
Rot. Bonds16

About 6-[[2-(3,3-difluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-N-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide

6-[[2-(3,3-difluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-N-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide (PubChem CID 142607719) has the molecular formula C45H55F2N11O6 and a molecular weight of 884.00 g/mol. Its IUPAC name is 6-[[2-(3,3-difluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-N-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[2-(3,3-difluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-N-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide
PubChem CID142607719
Molecular FormulaC45H55F2N11O6
Molecular Weight884.00 g/mol
Exact Mass883.43
IUPAC Name6-[[2-(3,3-difluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-N-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide
SMILESCOC1CCN(c2nccc(Nc3cc4c(cn3)c(C(=O)NC3CCN(CCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC3)cn4C(C)C)n2)CC1(F)F
InChIInChI=1S/C45H55F2N11O6/c1-27(2)57-25-31(30-24-50-37(23-34(30)57)52-36-13-18-49-44(53-36)56-22-16-35(64-3)45(46,47)26-56)40(60)51-28-14-20-55(21-15-28)19-7-5-4-6-17-48-32-10-8-9-29-39(32)43(63)58(42(29)62)33-11-12-38(59)54-41(33)61/h8-10,13,18,23-25,27-28,33,35,48H,4-7,11-12,14-17,19-22,26H2,1-3H3,(H,51,60)(H,54,59,61)(H,49,50,52,53)
InChIKeyDJRUEBHEYAFWPD-UHFFFAOYSA-N
XLogP5.28
TPSA196.02 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.00
LogP ≤ 55.28
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 6-[[2-(3,3-difluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-N-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-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 6-[[2-(3,3-difluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-N-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide?
The IUPAC name of 6-[[2-(3,3-difluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-N-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide (CID 142607719) is 6-[[2-(3,3-difluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-N-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide.
What is the SMILES notation for 6-[[2-(3,3-difluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-N-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide?
The canonical SMILES for 6-[[2-(3,3-difluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-N-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide is COC1CCN(c2nccc(Nc3cc4c(cn3)c(C(=O)NC3CCN(CCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC3)cn4C(C)C)n2)CC1(F)F.
What is the InChIKey of 6-[[2-(3,3-difluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-N-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide?
The InChIKey is DJRUEBHEYAFWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55F2N11O6/c1-27(2)57-25-31(30-24-50-37(23-34(30)57)52-36-13-18-49-44(53-36)56-22-16-35(64-3)45(46,47)26-56)40(60)51-28-14-20-55(21-15-28)19-7-5-4-6-17-48-32-10-8-9-29-39(32)43(63)58(42(29)62)33-11-12-38(59)54-41(33)61/h8-10,13,18,23-25,27-28,33,35,48H,4-7,11-12,14-17,19-22,26H2,1-3H3,(H,51,60)(H,54,59,61)(H,49,50,52,53).
What are the key properties of 6-[[2-(3,3-difluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-N-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide?
6-[[2-(3,3-difluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-N-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide has a molecular weight of 884.00 g/mol, XLogP of 5.28, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(3,3-difluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-N-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide is sourced from PubChem (CID 142607719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).