4-[[8-[4-fluoro-3-[2-[[4-[[8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]cyclohexyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide

C51H49F2N11O3 — CID 143916099

IUPAC4-[[8-[4-fluoro-3-[2-[[4-[[8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]cyclohexyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide
SMILESO=C(NCCCN1CCOCC1)c1ccc(Nc2nc3c(-c4ccc(F)c(C5CCCCC5NC(=O)c5ccc(Nc6nc7c(-c8ccc(F)cc8)cccn7n6)cc5)c4)cccn3n2)cc1
InChIInChI=1S/C51H49F2N11O3/c52-37-17-10-33(11-18-37)40-7-3-26-63-46(40)58-50(60-63)56-39-21-14-35(15-22-39)49(66)57-45-9-2-1-6-42(45)43-32-36(16-23-44(43)53)41-8-4-27-64-47(41)59-51(61-64)55-38-19-12-34(13-20-38)48(65)54-24-5-25-62-28-30-67-31-29-62/h3-4,7-8,10-23,26-27,32,42,45H,1-2,5-6,9,24-25,28-31H2,(H,54,65)(H,55,61)(H,56,60)(H,57,66)
InChIKeyIZCOLXARFGSKKE-UHFFFAOYSA-N
MW902.02 g/mol
LogP8.78
Rot. Bonds14

About 4-[[8-[4-fluoro-3-[2-[[4-[[8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]cyclohexyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide

4-[[8-[4-fluoro-3-[2-[[4-[[8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]cyclohexyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 143916099) has the molecular formula C51H49F2N11O3 and a molecular weight of 902.02 g/mol. Its IUPAC name is 4-[[8-[4-fluoro-3-[2-[[4-[[8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]cyclohexyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

Compound Name4-[[8-[4-fluoro-3-[2-[[4-[[8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]cyclohexyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide
PubChem CID143916099
Molecular FormulaC51H49F2N11O3
Molecular Weight902.02 g/mol
Exact Mass901.40
IUPAC Name4-[[8-[4-fluoro-3-[2-[[4-[[8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]cyclohexyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide
SMILESO=C(NCCCN1CCOCC1)c1ccc(Nc2nc3c(-c4ccc(F)c(C5CCCCC5NC(=O)c5ccc(Nc6nc7c(-c8ccc(F)cc8)cccn7n6)cc5)c4)cccn3n2)cc1
InChIInChI=1S/C51H49F2N11O3/c52-37-17-10-33(11-18-37)40-7-3-26-63-46(40)58-50(60-63)56-39-21-14-35(15-22-39)49(66)57-45-9-2-1-6-42(45)43-32-36(16-23-44(43)53)41-8-4-27-64-47(41)59-51(61-64)55-38-19-12-34(13-20-38)48(65)54-24-5-25-62-28-30-67-31-29-62/h3-4,7-8,10-23,26-27,32,42,45H,1-2,5-6,9,24-25,28-31H2,(H,54,65)(H,55,61)(H,56,60)(H,57,66)
InChIKeyIZCOLXARFGSKKE-UHFFFAOYSA-N
XLogP8.78
TPSA155.11 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.02
LogP ≤ 58.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[[8-[4-fluoro-3-[2-[[4-[[8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]cyclohexyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide with MolForge

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Related Compounds

1-(4-{4-Morpholin-4-yl-1-[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]-1h-pyrazolo[3,4-d]pyrimidin-6-yl}phenyl)-3-pyridin-4-ylurea
CID 44182308
Pyrazolo pyrimidine, 5v
CID 44520825
US9555022, Example 02.29
CID 54770142
N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethyl]-2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetamide
CID 146410950
N-(3-(2-morpholinopyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 24768568
2,6-difluoro-N-[3-[3-[2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
CID 44529350
1-(4-{[4-(dimethylamino)piperidin-1-yl]carbonyl}phenyl)-3-{4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}urea
CID 44599206
4-({[4-(3-ethyl-7-morpholin-4-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoyl}amino)-N-(2-pyridin-2-ylethyl)benzamide
CID 44819375
4-[1-Ethyl-3-(4-{[(phenylamino)carbonyl]amino}phenyl)-1Hpyrazol-4-yl]-N-[2-(4-morpholinyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 46236622
N-(3-(3-(2-morpholinopyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880141
N-(3-(2-(2-(2-morpholinoethylamino)pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46883717
N-(3-(2-(2-(3-morpholinopropylamino)pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46883718

Frequently Asked Questions

What is the IUPAC name of 4-[[8-[4-fluoro-3-[2-[[4-[[8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]cyclohexyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide?
The IUPAC name of 4-[[8-[4-fluoro-3-[2-[[4-[[8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]cyclohexyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide (CID 143916099) is 4-[[8-[4-fluoro-3-[2-[[4-[[8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]cyclohexyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide.
What is the SMILES notation for 4-[[8-[4-fluoro-3-[2-[[4-[[8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]cyclohexyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide?
The canonical SMILES for 4-[[8-[4-fluoro-3-[2-[[4-[[8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]cyclohexyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide is O=C(NCCCN1CCOCC1)c1ccc(Nc2nc3c(-c4ccc(F)c(C5CCCCC5NC(=O)c5ccc(Nc6nc7c(-c8ccc(F)cc8)cccn7n6)cc5)c4)cccn3n2)cc1.
What is the InChIKey of 4-[[8-[4-fluoro-3-[2-[[4-[[8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]cyclohexyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide?
The InChIKey is IZCOLXARFGSKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H49F2N11O3/c52-37-17-10-33(11-18-37)40-7-3-26-63-46(40)58-50(60-63)56-39-21-14-35(15-22-39)49(66)57-45-9-2-1-6-42(45)43-32-36(16-23-44(43)53)41-8-4-27-64-47(41)59-51(61-64)55-38-19-12-34(13-20-38)48(65)54-24-5-25-62-28-30-67-31-29-62/h3-4,7-8,10-23,26-27,32,42,45H,1-2,5-6,9,24-25,28-31H2,(H,54,65)(H,55,61)(H,56,60)(H,57,66).
What are the key properties of 4-[[8-[4-fluoro-3-[2-[[4-[[8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]cyclohexyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide?
4-[[8-[4-fluoro-3-[2-[[4-[[8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]cyclohexyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 902.02 g/mol, XLogP of 8.78, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-[4-fluoro-3-[2-[[4-[[8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]cyclohexyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 143916099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).