3-amino-6-benzyl-N-(2-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C22H15F4N3OS — CID 1006298

IUPAC3-amino-6-benzyl-N-(2-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESNc1c(C(=O)Nc2ccccc2F)sc2nc(Cc3ccccc3)cc(C(F)(F)F)c12
InChIInChI=1S/C22H15F4N3OS/c23-15-8-4-5-9-16(15)29-20(30)19-18(27)17-14(22(24,25)26)11-13(28-21(17)31-19)10-12-6-2-1-3-7-12/h1-9,11H,10,27H2,(H,29,30)
InChIKeyBLZICZKXDZKEKR-UHFFFAOYSA-N
MW445.44 g/mol
LogP5.88
Rot. Bonds4

About 3-amino-6-benzyl-N-(2-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-amino-6-benzyl-N-(2-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 1006298) has the molecular formula C22H15F4N3OS and a molecular weight of 445.44 g/mol. Its IUPAC name is 3-amino-6-benzyl-N-(2-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-benzyl-N-(2-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID1006298
Molecular FormulaC22H15F4N3OS
Molecular Weight445.44 g/mol
Exact Mass445.09
IUPAC Name3-amino-6-benzyl-N-(2-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESNc1c(C(=O)Nc2ccccc2F)sc2nc(Cc3ccccc3)cc(C(F)(F)F)c12
InChIInChI=1S/C22H15F4N3OS/c23-15-8-4-5-9-16(15)29-20(30)19-18(27)17-14(22(24,25)26)11-13(28-21(17)31-19)10-12-6-2-1-3-7-12/h1-9,11H,10,27H2,(H,29,30)
InChIKeyBLZICZKXDZKEKR-UHFFFAOYSA-N
XLogP5.88
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.44
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-benzyl-N-(2-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-6-benzyl-N-(2-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 1006298) is 3-amino-6-benzyl-N-(2-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-6-benzyl-N-(2-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-6-benzyl-N-(2-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Nc1c(C(=O)Nc2ccccc2F)sc2nc(Cc3ccccc3)cc(C(F)(F)F)c12.
What is the InChIKey of 3-amino-6-benzyl-N-(2-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is BLZICZKXDZKEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N3OS/c23-15-8-4-5-9-16(15)29-20(30)19-18(27)17-14(22(24,25)26)11-13(28-21(17)31-19)10-12-6-2-1-3-7-12/h1-9,11H,10,27H2,(H,29,30).
What are the key properties of 3-amino-6-benzyl-N-(2-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
3-amino-6-benzyl-N-(2-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 445.44 g/mol, XLogP of 5.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-benzyl-N-(2-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 1006298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).