1-[4-[3-amino-7-[4-[[4-[3-amino-7-[4-[[4-(3-aminotriazolo[1,5-a]pyridin-4-yl)phenyl]carbamoylamino]-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]phenyl]-3-(3-methoxyphenyl)urea

C59H45F3N18O4 — CID 123739525

IUPAC1-[4-[3-amino-7-[4-[[4-[3-amino-7-[4-[[4-(3-aminotriazolo[1,5-a]pyridin-4-yl)phenyl]carbamoylamino]-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]phenyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2ccc(-c3cc(-c4ccc(NC(=O)Nc5ccc(-c6cc(-c7ccc(NC(=O)Nc8ccc(-c9cccn%10nnc(N)c9%10)cc8)c(C(F)(F)F)c7)cc7nnc(N)n67)cc5)cc4)cc4nnc(N)n34)cc2)c1
InChIInChI=1S/C59H45F3N18O4/c1-84-44-5-2-4-43(31-44)70-57(82)68-42-22-11-34(12-23-42)48-27-37(29-50-72-75-54(64)79(48)50)32-7-16-39(17-8-32)66-56(81)67-41-20-13-35(14-21-41)49-28-38(30-51-73-76-55(65)80(49)51)36-15-24-47(46(26-36)59(60,61)62)71-58(83)69-40-18-9-33(10-19-40)45-6-3-25-78-52(45)53(63)74-77-78/h2-31H,63H2,1H3,(H2,64,75)(H2,65,76)(H2,66,67,81)(H2,68,70,82)(H2,69,71,83)
InChIKeySBRNRZYZXFZEAK-UHFFFAOYSA-N
MW1127.12 g/mol
LogP11.86
Rot. Bonds12

About 1-[4-[3-amino-7-[4-[[4-[3-amino-7-[4-[[4-(3-aminotriazolo[1,5-a]pyridin-4-yl)phenyl]carbamoylamino]-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]phenyl]-3-(3-methoxyphenyl)urea

1-[4-[3-amino-7-[4-[[4-[3-amino-7-[4-[[4-(3-aminotriazolo[1,5-a]pyridin-4-yl)phenyl]carbamoylamino]-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]phenyl]-3-(3-methoxyphenyl)urea (PubChem CID 123739525) has the molecular formula C59H45F3N18O4 and a molecular weight of 1127.12 g/mol. Its IUPAC name is 1-[4-[3-amino-7-[4-[[4-[3-amino-7-[4-[[4-(3-aminotriazolo[1,5-a]pyridin-4-yl)phenyl]carbamoylamino]-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]phenyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-[3-amino-7-[4-[[4-[3-amino-7-[4-[[4-(3-aminotriazolo[1,5-a]pyridin-4-yl)phenyl]carbamoylamino]-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]phenyl]-3-(3-methoxyphenyl)urea
PubChem CID123739525
Molecular FormulaC59H45F3N18O4
Molecular Weight1127.12 g/mol
Exact Mass1126.38
IUPAC Name1-[4-[3-amino-7-[4-[[4-[3-amino-7-[4-[[4-(3-aminotriazolo[1,5-a]pyridin-4-yl)phenyl]carbamoylamino]-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]phenyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2ccc(-c3cc(-c4ccc(NC(=O)Nc5ccc(-c6cc(-c7ccc(NC(=O)Nc8ccc(-c9cccn%10nnc(N)c9%10)cc8)c(C(F)(F)F)c7)cc7nnc(N)n67)cc5)cc4)cc4nnc(N)n34)cc2)c1
InChIInChI=1S/C59H45F3N18O4/c1-84-44-5-2-4-43(31-44)70-57(82)68-42-22-11-34(12-23-42)48-27-37(29-50-72-75-54(64)79(48)50)32-7-16-39(17-8-32)66-56(81)67-41-20-13-35(14-21-41)49-28-38(30-51-73-76-55(65)80(49)51)36-15-24-47(46(26-36)59(60,61)62)71-58(83)69-40-18-9-33(10-19-40)45-6-3-25-78-52(45)53(63)74-77-78/h2-31H,63H2,1H3,(H2,64,75)(H2,65,76)(H2,66,67,81)(H2,68,70,82)(H2,69,71,83)
InChIKeySBRNRZYZXFZEAK-UHFFFAOYSA-N
XLogP11.86
TPSA301.25 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001127.12
LogP ≤ 511.86
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Analyze 1-[4-[3-amino-7-[4-[[4-[3-amino-7-[4-[[4-(3-aminotriazolo[1,5-a]pyridin-4-yl)phenyl]carbamoylamino]-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]phenyl]-3-(3-methoxyphenyl)urea with MolForge

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Related Compounds

1-[2-[4-(6-Methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
CID 90371698
1-[2-[4-(6-Methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea
CID 118596638
1-[2-(4-Imidazo[1,2-a]pyridin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea
CID 118596745
US10457677, Example 154
CID 134325569
N-[3-(2,3-dimethylindazol-5-yl)-6-(2-methoxyphenyl)imidazo[1,2-a]pyridin-8-yl]formamide
CID 177641956
N-[6-(2-methoxyphenyl)-3-(1-methylindazol-5-yl)imidazo[1,2-a]pyridin-8-yl]formamide
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CID 177644926
8-(4-Fluoro-3-(trifluoromethyl)phenyl)-N-(3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl)-6-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 53339563
1-[4-[4-Amino-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 57758066
1-[4-[4-Amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-methoxyphenyl]-3-[4-(trifluoromethyl)pyridin-2-yl]urea
CID 59232235
1-[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(3-fluorophenyl)pyrimidin-4-yl]-6-methoxy-N-pyrazin-2-ylindazol-3-amine
CID 60162844
1-[4-[4-Amino-7-[[ethyl(2-methoxyethyl)amino]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-methoxyphenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
CID 66827223

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-amino-7-[4-[[4-[3-amino-7-[4-[[4-(3-aminotriazolo[1,5-a]pyridin-4-yl)phenyl]carbamoylamino]-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]phenyl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[4-[3-amino-7-[4-[[4-[3-amino-7-[4-[[4-(3-aminotriazolo[1,5-a]pyridin-4-yl)phenyl]carbamoylamino]-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]phenyl]-3-(3-methoxyphenyl)urea (CID 123739525) is 1-[4-[3-amino-7-[4-[[4-[3-amino-7-[4-[[4-(3-aminotriazolo[1,5-a]pyridin-4-yl)phenyl]carbamoylamino]-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]phenyl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[4-[3-amino-7-[4-[[4-[3-amino-7-[4-[[4-(3-aminotriazolo[1,5-a]pyridin-4-yl)phenyl]carbamoylamino]-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]phenyl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[4-[3-amino-7-[4-[[4-[3-amino-7-[4-[[4-(3-aminotriazolo[1,5-a]pyridin-4-yl)phenyl]carbamoylamino]-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]phenyl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)Nc2ccc(-c3cc(-c4ccc(NC(=O)Nc5ccc(-c6cc(-c7ccc(NC(=O)Nc8ccc(-c9cccn%10nnc(N)c9%10)cc8)c(C(F)(F)F)c7)cc7nnc(N)n67)cc5)cc4)cc4nnc(N)n34)cc2)c1.
What is the InChIKey of 1-[4-[3-amino-7-[4-[[4-[3-amino-7-[4-[[4-(3-aminotriazolo[1,5-a]pyridin-4-yl)phenyl]carbamoylamino]-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]phenyl]-3-(3-methoxyphenyl)urea?
The InChIKey is SBRNRZYZXFZEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H45F3N18O4/c1-84-44-5-2-4-43(31-44)70-57(82)68-42-22-11-34(12-23-42)48-27-37(29-50-72-75-54(64)79(48)50)32-7-16-39(17-8-32)66-56(81)67-41-20-13-35(14-21-41)49-28-38(30-51-73-76-55(65)80(49)51)36-15-24-47(46(26-36)59(60,61)62)71-58(83)69-40-18-9-33(10-19-40)45-6-3-25-78-52(45)53(63)74-77-78/h2-31H,63H2,1H3,(H2,64,75)(H2,65,76)(H2,66,67,81)(H2,68,70,82)(H2,69,71,83).
What are the key properties of 1-[4-[3-amino-7-[4-[[4-[3-amino-7-[4-[[4-(3-aminotriazolo[1,5-a]pyridin-4-yl)phenyl]carbamoylamino]-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]phenyl]-3-(3-methoxyphenyl)urea?
1-[4-[3-amino-7-[4-[[4-[3-amino-7-[4-[[4-(3-aminotriazolo[1,5-a]pyridin-4-yl)phenyl]carbamoylamino]-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]phenyl]-3-(3-methoxyphenyl)urea has a molecular weight of 1127.12 g/mol, XLogP of 11.86, 12 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-amino-7-[4-[[4-[3-amino-7-[4-[[4-(3-aminotriazolo[1,5-a]pyridin-4-yl)phenyl]carbamoylamino]-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]phenyl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 123739525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).