N-[[1-[3-[2-[4-(piperidin-4-ylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide

C51H46F6N12O2 — CID 143916039

IUPACN-[[1-[3-[2-[4-(piperidin-4-ylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
SMILESO=C(NCC1CCN(c2cc(-c3cccn4nc(Nc5ccc(C(=O)NC6CCNCC6)cc5)nc34)cc(C(F)(F)F)c2)CC1)c1ccc(Nc2nc3c(-c4cccc(C(F)(F)F)c4)cccn3n2)cc1
InChIInChI=1S/C51H46F6N12O2/c52-50(53,54)36-5-1-4-34(26-36)42-6-2-22-68-44(42)63-48(65-68)61-38-12-8-32(9-13-38)46(70)59-30-31-18-24-67(25-19-31)41-28-35(27-37(29-41)51(55,56)57)43-7-3-23-69-45(43)64-49(66-69)62-39-14-10-33(11-15-39)47(71)60-40-16-20-58-21-17-40/h1-15,22-23,26-29,31,40,58H,16-21,24-25,30H2,(H,59,70)(H,60,71)(H,61,65)(H,62,66)
InChIKeyXWADQYSDEPZOTE-UHFFFAOYSA-N
MW973.00 g/mol
LogP9.76
Rot. Bonds12

About N-[[1-[3-[2-[4-(piperidin-4-ylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide

N-[[1-[3-[2-[4-(piperidin-4-ylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (PubChem CID 143916039) has the molecular formula C51H46F6N12O2 and a molecular weight of 973.00 g/mol. Its IUPAC name is N-[[1-[3-[2-[4-(piperidin-4-ylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[[1-[3-[2-[4-(piperidin-4-ylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
PubChem CID143916039
Molecular FormulaC51H46F6N12O2
Molecular Weight973.00 g/mol
Exact Mass972.38
IUPAC NameN-[[1-[3-[2-[4-(piperidin-4-ylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
SMILESO=C(NCC1CCN(c2cc(-c3cccn4nc(Nc5ccc(C(=O)NC6CCNCC6)cc5)nc34)cc(C(F)(F)F)c2)CC1)c1ccc(Nc2nc3c(-c4cccc(C(F)(F)F)c4)cccn3n2)cc1
InChIInChI=1S/C51H46F6N12O2/c52-50(53,54)36-5-1-4-34(26-36)42-6-2-22-68-44(42)63-48(65-68)61-38-12-8-32(9-13-38)46(70)59-30-31-18-24-67(25-19-31)41-28-35(27-37(29-41)51(55,56)57)43-7-3-23-69-45(43)64-49(66-69)62-39-14-10-33(11-15-39)47(71)60-40-16-20-58-21-17-40/h1-15,22-23,26-29,31,40,58H,16-21,24-25,30H2,(H,59,70)(H,60,71)(H,61,65)(H,62,66)
InChIKeyXWADQYSDEPZOTE-UHFFFAOYSA-N
XLogP9.76
TPSA157.91 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.00
LogP ≤ 59.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze N-[[1-[3-[2-[4-(piperidin-4-ylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide with MolForge

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Related Compounds

US9555022, Example 02.29
CID 54770142
N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]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 146410948
2-(2,6-dioxopiperidin-3-yl)-5-[[5-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]amino]isoindole-1,3-dione
CID 146411074
N-(3-(2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 24822704
N-[3-[3-[2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
CID 44529479
N-(3-(3-(6-(2-(dimethylamino)ethylamino)pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 45375869
N-(4-fluoro-3-(3-(6-(4-methylpiperazin-1-yl)pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46879461
N-(3-(3-(4-(dimethylamino)phenyl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46879960
3-{7-[3-(3-Trifluoromethyl-benzoylamino)-phenyl]-pyrazolo[1,5-a]pyrimidin-3-yl}-benzamide
CID 46880016
N-(3-(3-(4-(2-(dimethylamino)acetamido)phenyl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880018
N-(3-(3-(3-(2-(dimethylamino)ethyl)phenyl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880021
N-(3-(3-(3-((dimethylamino)methyl)phenyl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880079

Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-[2-[4-(piperidin-4-ylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The IUPAC name of N-[[1-[3-[2-[4-(piperidin-4-ylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (CID 143916039) is N-[[1-[3-[2-[4-(piperidin-4-ylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.
What is the SMILES notation for N-[[1-[3-[2-[4-(piperidin-4-ylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The canonical SMILES for N-[[1-[3-[2-[4-(piperidin-4-ylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is O=C(NCC1CCN(c2cc(-c3cccn4nc(Nc5ccc(C(=O)NC6CCNCC6)cc5)nc34)cc(C(F)(F)F)c2)CC1)c1ccc(Nc2nc3c(-c4cccc(C(F)(F)F)c4)cccn3n2)cc1.
What is the InChIKey of N-[[1-[3-[2-[4-(piperidin-4-ylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The InChIKey is XWADQYSDEPZOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H46F6N12O2/c52-50(53,54)36-5-1-4-34(26-36)42-6-2-22-68-44(42)63-48(65-68)61-38-12-8-32(9-13-38)46(70)59-30-31-18-24-67(25-19-31)41-28-35(27-37(29-41)51(55,56)57)43-7-3-23-69-45(43)64-49(66-69)62-39-14-10-33(11-15-39)47(71)60-40-16-20-58-21-17-40/h1-15,22-23,26-29,31,40,58H,16-21,24-25,30H2,(H,59,70)(H,60,71)(H,61,65)(H,62,66).
What are the key properties of N-[[1-[3-[2-[4-(piperidin-4-ylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
N-[[1-[3-[2-[4-(piperidin-4-ylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide has a molecular weight of 973.00 g/mol, XLogP of 9.76, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-[2-[4-(piperidin-4-ylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is sourced from PubChem (CID 143916039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).