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

C45H56FN11O6 — CID 142607713

IUPACN-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-6-[[2-[(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(CCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC3)cn4C(C)C)n2)CC1F
InChIInChI=1S/C45H56FN11O6/c1-27(2)56-25-31(30-24-49-38(23-35(30)56)51-37-13-18-48-45(52-37)55-22-16-36(63-3)32(46)26-55)41(59)50-28-14-20-54(21-15-28)19-7-5-4-6-17-47-33-10-8-9-29-40(33)44(62)57(43(29)61)34-11-12-39(58)53-42(34)60/h8-10,13,18,23-25,27-28,32,34,36,47H,4-7,11-12,14-17,19-22,26H2,1-3H3,(H,50,59)(H,53,58,60)(H,48,49,51,52)/t32?,34?,36-/m0/s1
InChIKeyZJLDXNHXICSXTG-MDJFVDPMSA-N
MW866.01 g/mol
LogP4.98
Rot. Bonds16

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

N-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-6-[[2-[(4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide (PubChem CID 142607713) has the molecular formula C45H56FN11O6 and a molecular weight of 866.01 g/mol. Its IUPAC name is N-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-6-[[2-[(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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-6-[[2-[(4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide
PubChem CID142607713
Molecular FormulaC45H56FN11O6
Molecular Weight866.01 g/mol
Exact Mass865.44
IUPAC NameN-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-6-[[2-[(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(CCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC3)cn4C(C)C)n2)CC1F
InChIInChI=1S/C45H56FN11O6/c1-27(2)56-25-31(30-24-49-38(23-35(30)56)51-37-13-18-48-45(52-37)55-22-16-36(63-3)32(46)26-55)41(59)50-28-14-20-54(21-15-28)19-7-5-4-6-17-47-33-10-8-9-29-40(33)44(62)57(43(29)61)34-11-12-39(58)53-42(34)60/h8-10,13,18,23-25,27-28,32,34,36,47H,4-7,11-12,14-17,19-22,26H2,1-3H3,(H,50,59)(H,53,58,60)(H,48,49,51,52)/t32?,34?,36-/m0/s1
InChIKeyZJLDXNHXICSXTG-MDJFVDPMSA-N
XLogP4.98
TPSA196.02 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.01
LogP ≤ 54.98
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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-6-[[2-[(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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-6-[[2-[(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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-6-[[2-[(4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide (CID 142607713) is N-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-6-[[2-[(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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-6-[[2-[(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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-6-[[2-[(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(CCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC3)cn4C(C)C)n2)CC1F.
What is the InChIKey of N-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-6-[[2-[(4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide?
The InChIKey is ZJLDXNHXICSXTG-MDJFVDPMSA-N. The full InChI is InChI=1S/C45H56FN11O6/c1-27(2)56-25-31(30-24-49-38(23-35(30)56)51-37-13-18-48-45(52-37)55-22-16-36(63-3)32(46)26-55)41(59)50-28-14-20-54(21-15-28)19-7-5-4-6-17-47-33-10-8-9-29-40(33)44(62)57(43(29)61)34-11-12-39(58)53-42(34)60/h8-10,13,18,23-25,27-28,32,34,36,47H,4-7,11-12,14-17,19-22,26H2,1-3H3,(H,50,59)(H,53,58,60)(H,48,49,51,52)/t32?,34?,36-/m0/s1.
What are the key properties of N-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-6-[[2-[(4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide?
N-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-6-[[2-[(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 866.01 g/mol, XLogP of 4.98, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]-6-[[2-[(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 142607713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).