N-[3-[2-[4-[[4-[7-acetamido-3-[2-[4-[cyano(pyridin-3-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]phenyl]-cyanomethylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide

C49H39F2N9O6 — CID 123659772

IUPACN-[3-[2-[4-[[4-[7-acetamido-3-[2-[4-[cyano(pyridin-3-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]phenyl]-cyanomethylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide
SMILESCC(=O)Nc1ccc(F)c2c(C(=O)C(=O)N3CCC(=C(C#N)c4ccc(-c5cc(F)c6c(C(=O)C(=O)N7CCC(=C(C#N)c8cccnc8)CC7)c[nH]c6c5NC(C)=O)cc4)CC3)c[nH]c12
InChIInChI=1S/C49H39F2N9O6/c1-26(61)57-40-10-9-38(50)41-36(24-55-44(40)41)46(63)48(65)59-16-11-30(12-17-59)34(21-52)29-7-5-28(6-8-29)33-20-39(51)42-37(25-56-45(42)43(33)58-27(2)62)47(64)49(66)60-18-13-31(14-19-60)35(22-53)32-4-3-15-54-23-32/h3-10,15,20,23-25,55-56H,11-14,16-19H2,1-2H3,(H,57,61)(H,58,62)
InChIKeyYOFIAJAGQVDXKD-UHFFFAOYSA-N
MW887.90 g/mol
LogP7.47
Rot. Bonds9

About N-[3-[2-[4-[[4-[7-acetamido-3-[2-[4-[cyano(pyridin-3-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]phenyl]-cyanomethylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide

N-[3-[2-[4-[[4-[7-acetamido-3-[2-[4-[cyano(pyridin-3-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]phenyl]-cyanomethylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide (PubChem CID 123659772) has the molecular formula C49H39F2N9O6 and a molecular weight of 887.90 g/mol. Its IUPAC name is N-[3-[2-[4-[[4-[7-acetamido-3-[2-[4-[cyano(pyridin-3-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]phenyl]-cyanomethylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide.

Molecular Properties

Compound NameN-[3-[2-[4-[[4-[7-acetamido-3-[2-[4-[cyano(pyridin-3-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]phenyl]-cyanomethylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide
PubChem CID123659772
Molecular FormulaC49H39F2N9O6
Molecular Weight887.90 g/mol
Exact Mass887.30
IUPAC NameN-[3-[2-[4-[[4-[7-acetamido-3-[2-[4-[cyano(pyridin-3-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]phenyl]-cyanomethylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide
SMILESCC(=O)Nc1ccc(F)c2c(C(=O)C(=O)N3CCC(=C(C#N)c4ccc(-c5cc(F)c6c(C(=O)C(=O)N7CCC(=C(C#N)c8cccnc8)CC7)c[nH]c6c5NC(C)=O)cc4)CC3)c[nH]c12
InChIInChI=1S/C49H39F2N9O6/c1-26(61)57-40-10-9-38(50)41-36(24-55-44(40)41)46(63)48(65)59-16-11-30(12-17-59)34(21-52)29-7-5-28(6-8-29)33-20-39(51)42-37(25-56-45(42)43(33)58-27(2)62)47(64)49(66)60-18-13-31(14-19-60)35(22-53)32-4-3-15-54-23-32/h3-10,15,20,23-25,55-56H,11-14,16-19H2,1-2H3,(H,57,61)(H,58,62)
InChIKeyYOFIAJAGQVDXKD-UHFFFAOYSA-N
XLogP7.47
TPSA225.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.90
LogP ≤ 57.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-[2-[4-[[4-[7-acetamido-3-[2-[4-[cyano(pyridin-3-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]phenyl]-cyanomethylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

N-[3-[2-[(4E)-4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide
CID 56836213
N-[3-[2-[(4E)-4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-iodo-1H-indol-7-yl]acetamide
CID 163538953
2-[1-[2-oxo-2-(7-pyrazin-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)acetyl]piperidin-4-ylidene]-2-phenylacetonitrile
CID 5279909
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyridin-3-yl-1H-indol-3-yl)ethane-1,2-dione
CID 507824
2-[1-[2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile
CID 5279908
4-fluoro-3-[2-oxo-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1H-indole-7-carbonitrile
CID 59058875
2-[1-[3-[7-(2-aminopyrimidin-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-3-oxoprop-1-en-2-yl]piperidin-4-ylidene]-2-phenylacetonitrile
CID 142894806
1-(7-bromo-4-fluoro-1H-indol-3-yl)-2-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethane-1,2-dione
CID 118218168
1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1,3-diphenylprop-2-ynylidene)piperidin-1-yl]ethane-1,2-dione
CID 5279926
4-[[1-[2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]benzonitrile
CID 5279868
2-[1-[2-[4-methoxy-7-[3-[[1-(methylamino)-3-oxopropan-2-yl]oxymethyl]-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile
CID 155396824
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-7-fluoro-1H-indole-4-carbonitrile
CID 44573676

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[[4-[7-acetamido-3-[2-[4-[cyano(pyridin-3-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]phenyl]-cyanomethylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide?
The IUPAC name of N-[3-[2-[4-[[4-[7-acetamido-3-[2-[4-[cyano(pyridin-3-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]phenyl]-cyanomethylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide (CID 123659772) is N-[3-[2-[4-[[4-[7-acetamido-3-[2-[4-[cyano(pyridin-3-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]phenyl]-cyanomethylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide.
What is the SMILES notation for N-[3-[2-[4-[[4-[7-acetamido-3-[2-[4-[cyano(pyridin-3-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]phenyl]-cyanomethylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide?
The canonical SMILES for N-[3-[2-[4-[[4-[7-acetamido-3-[2-[4-[cyano(pyridin-3-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]phenyl]-cyanomethylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide is CC(=O)Nc1ccc(F)c2c(C(=O)C(=O)N3CCC(=C(C#N)c4ccc(-c5cc(F)c6c(C(=O)C(=O)N7CCC(=C(C#N)c8cccnc8)CC7)c[nH]c6c5NC(C)=O)cc4)CC3)c[nH]c12.
What is the InChIKey of N-[3-[2-[4-[[4-[7-acetamido-3-[2-[4-[cyano(pyridin-3-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]phenyl]-cyanomethylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide?
The InChIKey is YOFIAJAGQVDXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H39F2N9O6/c1-26(61)57-40-10-9-38(50)41-36(24-55-44(40)41)46(63)48(65)59-16-11-30(12-17-59)34(21-52)29-7-5-28(6-8-29)33-20-39(51)42-37(25-56-45(42)43(33)58-27(2)62)47(64)49(66)60-18-13-31(14-19-60)35(22-53)32-4-3-15-54-23-32/h3-10,15,20,23-25,55-56H,11-14,16-19H2,1-2H3,(H,57,61)(H,58,62).
What are the key properties of N-[3-[2-[4-[[4-[7-acetamido-3-[2-[4-[cyano(pyridin-3-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]phenyl]-cyanomethylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide?
N-[3-[2-[4-[[4-[7-acetamido-3-[2-[4-[cyano(pyridin-3-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]phenyl]-cyanomethylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide has a molecular weight of 887.90 g/mol, XLogP of 7.47, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-[[4-[7-acetamido-3-[2-[4-[cyano(pyridin-3-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]phenyl]-cyanomethylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide is sourced from PubChem (CID 123659772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).