4-[3-[4-fluoro-3-[5-[[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-benzodioxol-2-yl]phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C46H39F4N13O3 — CID 145165334

IUPAC4-[3-[4-fluoro-3-[5-[[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-benzodioxol-2-yl]phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)N1CCN(c2ccc3nnc(-c4ccc(F)c(C5Oc6ccc(CN7CCN(c8ccc9nnc(-c%10ccccc%10)n9n8)CC7)cc6O5)c4)n3n2)CC1
InChIInChI=1S/C46H39F4N13O3/c47-34-12-11-31(43-55-53-39-15-17-41(57-63(39)43)60-22-24-61(25-23-60)45(64)51-35-9-5-4-8-33(35)46(48,49)50)27-32(34)44-65-36-13-10-29(26-37(36)66-44)28-58-18-20-59(21-19-58)40-16-14-38-52-54-42(62(38)56-40)30-6-2-1-3-7-30/h1-17,26-27,44H,18-25,28H2,(H,51,64)
InChIKeyZJVZJGCLWXYWDO-UHFFFAOYSA-N
MW897.90 g/mol
LogP7.20
Rot. Bonds8

About 4-[3-[4-fluoro-3-[5-[[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-benzodioxol-2-yl]phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[3-[4-fluoro-3-[5-[[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-benzodioxol-2-yl]phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 145165334) has the molecular formula C46H39F4N13O3 and a molecular weight of 897.90 g/mol. Its IUPAC name is 4-[3-[4-fluoro-3-[5-[[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-benzodioxol-2-yl]phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-[4-fluoro-3-[5-[[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-benzodioxol-2-yl]phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID145165334
Molecular FormulaC46H39F4N13O3
Molecular Weight897.90 g/mol
Exact Mass897.32
IUPAC Name4-[3-[4-fluoro-3-[5-[[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-benzodioxol-2-yl]phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)N1CCN(c2ccc3nnc(-c4ccc(F)c(C5Oc6ccc(CN7CCN(c8ccc9nnc(-c%10ccccc%10)n9n8)CC7)cc6O5)c4)n3n2)CC1
InChIInChI=1S/C46H39F4N13O3/c47-34-12-11-31(43-55-53-39-15-17-41(57-63(39)43)60-22-24-61(25-23-60)45(64)51-35-9-5-4-8-33(35)46(48,49)50)27-32(34)44-65-36-13-10-29(26-37(36)66-44)28-58-18-20-59(21-19-58)40-16-14-38-52-54-42(62(38)56-40)30-6-2-1-3-7-30/h1-17,26-27,44H,18-25,28H2,(H,51,64)
InChIKeyZJVZJGCLWXYWDO-UHFFFAOYSA-N
XLogP7.20
TPSA146.68 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.90
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 4-[3-[4-fluoro-3-[5-[[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-benzodioxol-2-yl]phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide with MolForge

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Related Compounds

N-[3-[5-(1,3-benzodioxol-5-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetamide;N-(6-morpholin-4-ylpyridin-3-yl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 159007680
5-(1,3-benzodioxol-5-yl)-2-[[4-(3-piperidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;3-[4-[[5-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N,N-dimethylpropan-1-amine;3-[3-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenoxy]propan-1-amine;3-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]propan-1-amine
CID 157501690
bis(5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine);N,N-dimethylbutan-1-amine;(E)-N,N-dimethylbut-2-en-1-amine
CID 159481263

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-fluoro-3-[5-[[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-benzodioxol-2-yl]phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[3-[4-fluoro-3-[5-[[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-benzodioxol-2-yl]phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 145165334) is 4-[3-[4-fluoro-3-[5-[[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-benzodioxol-2-yl]phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[3-[4-fluoro-3-[5-[[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-benzodioxol-2-yl]phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[3-[4-fluoro-3-[5-[[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-benzodioxol-2-yl]phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide is O=C(Nc1ccccc1C(F)(F)F)N1CCN(c2ccc3nnc(-c4ccc(F)c(C5Oc6ccc(CN7CCN(c8ccc9nnc(-c%10ccccc%10)n9n8)CC7)cc6O5)c4)n3n2)CC1.
What is the InChIKey of 4-[3-[4-fluoro-3-[5-[[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-benzodioxol-2-yl]phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is ZJVZJGCLWXYWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H39F4N13O3/c47-34-12-11-31(43-55-53-39-15-17-41(57-63(39)43)60-22-24-61(25-23-60)45(64)51-35-9-5-4-8-33(35)46(48,49)50)27-32(34)44-65-36-13-10-29(26-37(36)66-44)28-58-18-20-59(21-19-58)40-16-14-38-52-54-42(62(38)56-40)30-6-2-1-3-7-30/h1-17,26-27,44H,18-25,28H2,(H,51,64).
What are the key properties of 4-[3-[4-fluoro-3-[5-[[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-benzodioxol-2-yl]phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-[3-[4-fluoro-3-[5-[[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-benzodioxol-2-yl]phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 897.90 g/mol, XLogP of 7.20, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-fluoro-3-[5-[[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-benzodioxol-2-yl]phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 145165334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).