1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[(3S)-1-[5-(hydroxymethyl)-6-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]pyrimidin-4-yl]-5-methylidenepyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide

C60H77N15O14 — CID 167118799

IUPAC1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[(3S)-1-[5-(hydroxymethyl)-6-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]pyrimidin-4-yl]-5-methylidenepyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESC=C1C[C@H](NC(=O)c2ncn(-c3ncc(OC)c4c(C(=O)C(=O)N5CCC(=C(C#N)c6ccccc6)CC5)c[nH]c34)n2)CN1c1ncnc(NCCOCCOCCOCCOCc2cn(CCOCCOCCOCCOCCC(=O)CC)nn2)c1CO
InChIInChI=1S/C60H77N15O14/c1-4-47(77)12-17-82-20-23-85-26-27-87-25-22-84-19-16-73-36-46(69-71-73)39-89-31-30-88-29-28-86-24-21-83-18-13-62-55-50(38-76)57(66-40-65-55)74-37-45(32-42(74)2)68-59(79)56-67-41-75(70-56)58-53-52(51(81-3)35-64-58)49(34-63-53)54(78)60(80)72-14-10-44(11-15-72)48(33-61)43-8-6-5-7-9-43/h5-9,34-36,40-41,45,63,76H,2,4,10-32,37-39H2,1,3H3,(H,68,79)(H,62,65,66)/t45-/m0/s1
InChIKeyYXSQFODXORUMBY-GWHBCOKCSA-N
MW1232.37 g/mol
LogP3.44
Rot. Bonds40

About 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[(3S)-1-[5-(hydroxymethyl)-6-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]pyrimidin-4-yl]-5-methylidenepyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide

1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[(3S)-1-[5-(hydroxymethyl)-6-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]pyrimidin-4-yl]-5-methylidenepyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 167118799) has the molecular formula C60H77N15O14 and a molecular weight of 1232.37 g/mol. Its IUPAC name is 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[(3S)-1-[5-(hydroxymethyl)-6-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]pyrimidin-4-yl]-5-methylidenepyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[(3S)-1-[5-(hydroxymethyl)-6-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]pyrimidin-4-yl]-5-methylidenepyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide
PubChem CID167118799
Molecular FormulaC60H77N15O14
Molecular Weight1232.37 g/mol
Exact Mass1231.58
IUPAC Name1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[(3S)-1-[5-(hydroxymethyl)-6-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]pyrimidin-4-yl]-5-methylidenepyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESC=C1C[C@H](NC(=O)c2ncn(-c3ncc(OC)c4c(C(=O)C(=O)N5CCC(=C(C#N)c6ccccc6)CC5)c[nH]c34)n2)CN1c1ncnc(NCCOCCOCCOCCOCc2cn(CCOCCOCCOCCOCCC(=O)CC)nn2)c1CO
InChIInChI=1S/C60H77N15O14/c1-4-47(77)12-17-82-20-23-85-26-27-87-25-22-84-19-16-73-36-46(69-71-73)39-89-31-30-88-29-28-86-24-21-83-18-13-62-55-50(38-76)57(66-40-65-55)74-37-45(32-42(74)2)68-59(79)56-67-41-75(70-56)58-53-52(51(81-3)35-64-58)49(34-63-53)54(78)60(80)72-14-10-44(11-15-72)48(33-61)43-8-6-5-7-9-43/h5-9,34-36,40-41,45,63,76H,2,4,10-32,37-39H2,1,3H3,(H,68,79)(H,62,65,66)/t45-/m0/s1
InChIKeyYXSQFODXORUMBY-GWHBCOKCSA-N
XLogP3.44
TPSA341.79 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds40
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001232.37
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[(3S)-1-[5-(hydroxymethyl)-6-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]pyrimidin-4-yl]-5-methylidenepyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[(3S)-1-[5-(hydroxymethyl)-6-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]pyrimidin-4-yl]-5-methylidenepyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[(3S)-1-[5-(hydroxymethyl)-6-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]pyrimidin-4-yl]-5-methylidenepyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide (CID 167118799) is 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[(3S)-1-[5-(hydroxymethyl)-6-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]pyrimidin-4-yl]-5-methylidenepyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[(3S)-1-[5-(hydroxymethyl)-6-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]pyrimidin-4-yl]-5-methylidenepyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[(3S)-1-[5-(hydroxymethyl)-6-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]pyrimidin-4-yl]-5-methylidenepyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide is C=C1C[C@H](NC(=O)c2ncn(-c3ncc(OC)c4c(C(=O)C(=O)N5CCC(=C(C#N)c6ccccc6)CC5)c[nH]c34)n2)CN1c1ncnc(NCCOCCOCCOCCOCc2cn(CCOCCOCCOCCOCCC(=O)CC)nn2)c1CO.
What is the InChIKey of 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[(3S)-1-[5-(hydroxymethyl)-6-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]pyrimidin-4-yl]-5-methylidenepyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is YXSQFODXORUMBY-GWHBCOKCSA-N. The full InChI is InChI=1S/C60H77N15O14/c1-4-47(77)12-17-82-20-23-85-26-27-87-25-22-84-19-16-73-36-46(69-71-73)39-89-31-30-88-29-28-86-24-21-83-18-13-62-55-50(38-76)57(66-40-65-55)74-37-45(32-42(74)2)68-59(79)56-67-41-75(70-56)58-53-52(51(81-3)35-64-58)49(34-63-53)54(78)60(80)72-14-10-44(11-15-72)48(33-61)43-8-6-5-7-9-43/h5-9,34-36,40-41,45,63,76H,2,4,10-32,37-39H2,1,3H3,(H,68,79)(H,62,65,66)/t45-/m0/s1.
What are the key properties of 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[(3S)-1-[5-(hydroxymethyl)-6-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]pyrimidin-4-yl]-5-methylidenepyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide?
1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[(3S)-1-[5-(hydroxymethyl)-6-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]pyrimidin-4-yl]-5-methylidenepyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 1232.37 g/mol, XLogP of 3.44, 40 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[(3S)-1-[5-(hydroxymethyl)-6-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]pyrimidin-4-yl]-5-methylidenepyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 167118799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).