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

C33H35F7N8O5 — CID 86291017

IUPAC4-[2-[4-(diethylcarbamoyl)-2-(2,2,2-trifluoroethoxy)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(F)(F)F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H34F4N8O3.C2HF3O2/c1-3-40(4-2)28(44)22-7-11-25(26(17-22)46-20-31(33,34)35)37-29-38-27-12-10-24(19-43(27)39-29)41-13-15-42(16-14-41)30(45)36-18-21-5-8-23(32)9-6-21;3-2(4,5)1(6)7/h5-12,17,19H,3-4,13-16,18,20H2,1-2H3,(H,36,45)(H,37,39);(H,6,7)
InChIKeyJOQCEKANIZNCNN-UHFFFAOYSA-N
MW756.68 g/mol
LogP5.70
Rot. Bonds10

About 4-[2-[4-(diethylcarbamoyl)-2-(2,2,2-trifluoroethoxy)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-(2,2,2-trifluoroethoxy)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 86291017) has the molecular formula C33H35F7N8O5 and a molecular weight of 756.68 g/mol. Its IUPAC name is 4-[2-[4-(diethylcarbamoyl)-2-(2,2,2-trifluoroethoxy)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-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID86291017
Molecular FormulaC33H35F7N8O5
Molecular Weight756.68 g/mol
Exact Mass756.26
IUPAC Name4-[2-[4-(diethylcarbamoyl)-2-(2,2,2-trifluoroethoxy)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(F)(F)F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H34F4N8O3.C2HF3O2/c1-3-40(4-2)28(44)22-7-11-25(26(17-22)46-20-31(33,34)35)37-29-38-27-12-10-24(19-43(27)39-29)41-13-15-42(16-14-41)30(45)36-18-21-5-8-23(32)9-6-21;3-2(4,5)1(6)7/h5-12,17,19H,3-4,13-16,18,20H2,1-2H3,(H,36,45)(H,37,39);(H,6,7)
InChIKeyJOQCEKANIZNCNN-UHFFFAOYSA-N
XLogP5.70
TPSA144.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.68
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(diethylcarbamoyl)-2-(2,2,2-trifluoroethoxy)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-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 86291017) is 4-[2-[4-(diethylcarbamoyl)-2-(2,2,2-trifluoroethoxy)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-(2,2,2-trifluoroethoxy)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-(2,2,2-trifluoroethoxy)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(F)(F)F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[2-[4-(diethylcarbamoyl)-2-(2,2,2-trifluoroethoxy)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 JOQCEKANIZNCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F4N8O3.C2HF3O2/c1-3-40(4-2)28(44)22-7-11-25(26(17-22)46-20-31(33,34)35)37-29-38-27-12-10-24(19-43(27)39-29)41-13-15-42(16-14-41)30(45)36-18-21-5-8-23(32)9-6-21;3-2(4,5)1(6)7/h5-12,17,19H,3-4,13-16,18,20H2,1-2H3,(H,36,45)(H,37,39);(H,6,7).
What are the key properties of 4-[2-[4-(diethylcarbamoyl)-2-(2,2,2-trifluoroethoxy)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-(2,2,2-trifluoroethoxy)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 756.68 g/mol, XLogP of 5.70, 10 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-(2,2,2-trifluoroethoxy)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 86291017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).