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

C31H34F4N8O3 — CID 86291018

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
SMILESCCN(CC)C(=O)c1ccc(Nc2nc3ccc(N4CCN(C(=O)NCc5ccc(F)cc5)CC4)cn3n2)c(OCC(F)(F)F)c1
InChIInChI=1S/C31H34F4N8O3/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/h5-12,17,19H,3-4,13-16,18,20H2,1-2H3,(H,36,45)(H,37,39)
InChIKeySTIYLRUQCSIGRT-UHFFFAOYSA-N
MW642.66 g/mol
LogP5.07
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

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 (PubChem CID 86291018) has the molecular formula C31H34F4N8O3 and a molecular weight of 642.66 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.

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
PubChem CID86291018
Molecular FormulaC31H34F4N8O3
Molecular Weight642.66 g/mol
Exact Mass642.27
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
SMILESCCN(CC)C(=O)c1ccc(Nc2nc3ccc(N4CCN(C(=O)NCc5ccc(F)cc5)CC4)cn3n2)c(OCC(F)(F)F)c1
InChIInChI=1S/C31H34F4N8O3/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/h5-12,17,19H,3-4,13-16,18,20H2,1-2H3,(H,36,45)(H,37,39)
InChIKeySTIYLRUQCSIGRT-UHFFFAOYSA-N
XLogP5.07
TPSA107.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.66
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 with MolForge

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Related Compounds

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Plk1/brd4-IN-1
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US9555022, Example 02.09
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US9555022, Example 02.17
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US9555022, Example 02.44
CID 54770807
US9555022, Example 02.01
CID 54771711
[4-[[7-(2-Methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 56951311
US9555022, Example 02.16
CID 68002699
US9663510, Example 01.07
CID 71577161
[3-(difluoromethoxy)-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 118286391
N,N,1,3-tetramethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 9893282
N,1,3-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 10697270

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?
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 (CID 86291018) 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.
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?
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 is CCN(CC)C(=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-(diethylcarbamoyl)-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 STIYLRUQCSIGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F4N8O3/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/h5-12,17,19H,3-4,13-16,18,20H2,1-2H3,(H,36,45)(H,37,39).
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?
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 has a molecular weight of 642.66 g/mol, XLogP of 5.07, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 86291018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).