4-[2-[4-(diethylcarbamoyl)-2-(2-methylpropoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid

C35H42F4N8O5 — CID 86344362

IUPAC4-[2-[4-(diethylcarbamoyl)-2-(2-methylpropoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCN(CC)C(=O)c1ccc(Nc2nc3ccc(N4CCN(C(=O)NCc5ccc(F)cc5)CC4)cn3n2)c(OCC(C)C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H41FN8O3.C2HF3O2/c1-5-39(6-2)31(43)25-9-13-28(29(19-25)45-22-23(3)4)36-32-37-30-14-12-27(21-42(30)38-32)40-15-17-41(18-16-40)33(44)35-20-24-7-10-26(34)11-8-24;3-2(4,5)1(6)7/h7-14,19,21,23H,5-6,15-18,20,22H2,1-4H3,(H,35,44)(H,36,38);(H,6,7)
InChIKeyBAOZFBLKVCMAQP-UHFFFAOYSA-N
MW730.76 g/mol
LogP5.79
Rot. Bonds11

About 4-[2-[4-(diethylcarbamoyl)-2-(2-methylpropoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid

4-[2-[4-(diethylcarbamoyl)-2-(2-methylpropoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 86344362) has the molecular formula C35H42F4N8O5 and a molecular weight of 730.76 g/mol. Its IUPAC name is 4-[2-[4-(diethylcarbamoyl)-2-(2-methylpropoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[2-[4-(diethylcarbamoyl)-2-(2-methylpropoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID86344362
Molecular FormulaC35H42F4N8O5
Molecular Weight730.76 g/mol
Exact Mass730.32
IUPAC Name4-[2-[4-(diethylcarbamoyl)-2-(2-methylpropoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCN(CC)C(=O)c1ccc(Nc2nc3ccc(N4CCN(C(=O)NCc5ccc(F)cc5)CC4)cn3n2)c(OCC(C)C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H41FN8O3.C2HF3O2/c1-5-39(6-2)31(43)25-9-13-28(29(19-25)45-22-23(3)4)36-32-37-30-14-12-27(21-42(30)38-32)40-15-17-41(18-16-40)33(44)35-20-24-7-10-26(34)11-8-24;3-2(4,5)1(6)7/h7-14,19,21,23H,5-6,15-18,20,22H2,1-4H3,(H,35,44)(H,36,38);(H,6,7)
InChIKeyBAOZFBLKVCMAQP-UHFFFAOYSA-N
XLogP5.79
TPSA144.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.76
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-[2-[2-(cyclopropylmethoxy)-4-(diethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 86344536
4-[4-(diethylamino)phenyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107679
tert-butyl 4-[3-ethoxy-4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]piperazine-1-carboxylate
CID 159345068
4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide
CID 158233125
2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide
CID 54769275
1-[4-[2-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-2-ethoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-(4-fluorophenyl)propan-2-one
CID 158844289
2,3-bis(4-fluorophenyl)-N-[4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-N'-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide
CID 123380301
4-[2-(2-cyclopropyloxy-4-ethenylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide
CID 163940643
3-ethoxy-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-hydroxy-2-methylpropyl)benzamide
CID 66574855
N-[[4-(diethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 86984501
2-(2,2-difluoroethyl)-4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxybenzamide
CID 151976312
N-ethyl-3-methoxy-N-methyl-4-[(6-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]benzamide
CID 118103817

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(diethylcarbamoyl)-2-(2-methylpropoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[2-[4-(diethylcarbamoyl)-2-(2-methylpropoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 86344362) is 4-[2-[4-(diethylcarbamoyl)-2-(2-methylpropoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[2-[4-(diethylcarbamoyl)-2-(2-methylpropoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[2-[4-(diethylcarbamoyl)-2-(2-methylpropoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid is CCN(CC)C(=O)c1ccc(Nc2nc3ccc(N4CCN(C(=O)NCc5ccc(F)cc5)CC4)cn3n2)c(OCC(C)C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[2-[4-(diethylcarbamoyl)-2-(2-methylpropoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BAOZFBLKVCMAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN8O3.C2HF3O2/c1-5-39(6-2)31(43)25-9-13-28(29(19-25)45-22-23(3)4)36-32-37-30-14-12-27(21-42(30)38-32)40-15-17-41(18-16-40)33(44)35-20-24-7-10-26(34)11-8-24;3-2(4,5)1(6)7/h7-14,19,21,23H,5-6,15-18,20,22H2,1-4H3,(H,35,44)(H,36,38);(H,6,7).
What are the key properties of 4-[2-[4-(diethylcarbamoyl)-2-(2-methylpropoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
4-[2-[4-(diethylcarbamoyl)-2-(2-methylpropoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 730.76 g/mol, XLogP of 5.79, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(diethylcarbamoyl)-2-(2-methylpropoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86344362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).