4-[2-[4-(tert-butylcarbamoyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide

C31H34F4N8O3 — CID 86344173

IUPAC4-[2-[4-(tert-butylcarbamoyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
SMILESCC(C)(C)NC(=O)c1ccc(Nc2nc3ccc(N4CCN(C(=O)NCc5ccc(F)cc5)CC4)cn3n2)c(OCC(F)(F)F)c1
InChIInChI=1S/C31H34F4N8O3/c1-30(2,3)39-27(44)21-6-10-24(25(16-21)46-19-31(33,34)35)37-28-38-26-11-9-23(18-43(26)40-28)41-12-14-42(15-13-41)29(45)36-17-20-4-7-22(32)8-5-20/h4-11,16,18H,12-15,17,19H2,1-3H3,(H,36,45)(H,37,40)(H,39,44)
InChIKeySKANGASYLQBXOR-UHFFFAOYSA-N
MW642.66 g/mol
LogP5.11
Rot. Bonds8

About 4-[2-[4-(tert-butylcarbamoyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide

4-[2-[4-(tert-butylcarbamoyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide (PubChem CID 86344173) has the molecular formula C31H34F4N8O3 and a molecular weight of 642.66 g/mol. Its IUPAC name is 4-[2-[4-(tert-butylcarbamoyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[4-(tert-butylcarbamoyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
PubChem CID86344173
Molecular FormulaC31H34F4N8O3
Molecular Weight642.66 g/mol
Exact Mass642.27
IUPAC Name4-[2-[4-(tert-butylcarbamoyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
SMILESCC(C)(C)NC(=O)c1ccc(Nc2nc3ccc(N4CCN(C(=O)NCc5ccc(F)cc5)CC4)cn3n2)c(OCC(F)(F)F)c1
InChIInChI=1S/C31H34F4N8O3/c1-30(2,3)39-27(44)21-6-10-24(25(16-21)46-19-31(33,34)35)37-28-38-26-11-9-23(18-43(26)40-28)41-12-14-42(15-13-41)29(45)36-17-20-4-7-22(32)8-5-20/h4-11,16,18H,12-15,17,19H2,1-3H3,(H,36,45)(H,37,40)(H,39,44)
InChIKeySKANGASYLQBXOR-UHFFFAOYSA-N
XLogP5.11
TPSA116.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.66
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(tert-butylcarbamoyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-[4-(tert-butylcarbamoyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide (CID 86344173) is 4-[2-[4-(tert-butylcarbamoyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[4-(tert-butylcarbamoyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-[4-(tert-butylcarbamoyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide is CC(C)(C)NC(=O)c1ccc(Nc2nc3ccc(N4CCN(C(=O)NCc5ccc(F)cc5)CC4)cn3n2)c(OCC(F)(F)F)c1.
What is the InChIKey of 4-[2-[4-(tert-butylcarbamoyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
The InChIKey is SKANGASYLQBXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F4N8O3/c1-30(2,3)39-27(44)21-6-10-24(25(16-21)46-19-31(33,34)35)37-28-38-26-11-9-23(18-43(26)40-28)41-12-14-42(15-13-41)29(45)36-17-20-4-7-22(32)8-5-20/h4-11,16,18H,12-15,17,19H2,1-3H3,(H,36,45)(H,37,40)(H,39,44).
What are the key properties of 4-[2-[4-(tert-butylcarbamoyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
4-[2-[4-(tert-butylcarbamoyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide has a molecular weight of 642.66 g/mol, XLogP of 5.11, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(tert-butylcarbamoyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 86344173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).