[4-[2-[4-carbamoyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]carbamic acid

C22H17F3N6O4 — CID 118092295

IUPAC[4-[2-[4-carbamoyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]carbamic acid
SMILESNC(=O)c1ccc(Nc2nc3ccc(-c4ccc(NC(=O)O)cc4)cn3n2)c(OCC(F)(F)F)c1
InChIInChI=1S/C22H17F3N6O4/c23-22(24,25)11-35-17-9-13(19(26)32)3-7-16(17)28-20-29-18-8-4-14(10-31(18)30-20)12-1-5-15(6-2-12)27-21(33)34/h1-10,27H,11H2,(H2,26,32)(H,28,30)(H,33,34)
InChIKeyVEOQPFOUDMHOOV-UHFFFAOYSA-N
MW486.41 g/mol
LogP4.27
Rot. Bonds7

About [4-[2-[4-carbamoyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]carbamic acid

[4-[2-[4-carbamoyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]carbamic acid (PubChem CID 118092295) has the molecular formula C22H17F3N6O4 and a molecular weight of 486.41 g/mol. Its IUPAC name is [4-[2-[4-carbamoyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-[2-[4-carbamoyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]carbamic acid
PubChem CID118092295
Molecular FormulaC22H17F3N6O4
Molecular Weight486.41 g/mol
Exact Mass486.13
IUPAC Name[4-[2-[4-carbamoyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]carbamic acid
SMILESNC(=O)c1ccc(Nc2nc3ccc(-c4ccc(NC(=O)O)cc4)cn3n2)c(OCC(F)(F)F)c1
InChIInChI=1S/C22H17F3N6O4/c23-22(24,25)11-35-17-9-13(19(26)32)3-7-16(17)28-20-29-18-8-4-14(10-31(18)30-20)12-1-5-15(6-2-12)27-21(33)34/h1-10,27H,11H2,(H2,26,32)(H,28,30)(H,33,34)
InChIKeyVEOQPFOUDMHOOV-UHFFFAOYSA-N
XLogP4.27
TPSA143.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.41
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-carbamoyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]carbamic acid?
The IUPAC name of [4-[2-[4-carbamoyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]carbamic acid (CID 118092295) is [4-[2-[4-carbamoyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]carbamic acid.
What is the SMILES notation for [4-[2-[4-carbamoyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]carbamic acid?
The canonical SMILES for [4-[2-[4-carbamoyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]carbamic acid is NC(=O)c1ccc(Nc2nc3ccc(-c4ccc(NC(=O)O)cc4)cn3n2)c(OCC(F)(F)F)c1.
What is the InChIKey of [4-[2-[4-carbamoyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]carbamic acid?
The InChIKey is VEOQPFOUDMHOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O4/c23-22(24,25)11-35-17-9-13(19(26)32)3-7-16(17)28-20-29-18-8-4-14(10-31(18)30-20)12-1-5-15(6-2-12)27-21(33)34/h1-10,27H,11H2,(H2,26,32)(H,28,30)(H,33,34).
What are the key properties of [4-[2-[4-carbamoyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]carbamic acid?
[4-[2-[4-carbamoyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]carbamic acid has a molecular weight of 486.41 g/mol, XLogP of 4.27, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-carbamoyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]carbamic acid is sourced from PubChem (CID 118092295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).