3-amino-4,6-dimethyl-N-[(2,4,5-trifluorophenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide;hydrochloride

C17H15ClF3N3OS — CID 72714095

IUPAC3-amino-4,6-dimethyl-N-[(2,4,5-trifluorophenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide;hydrochloride
SMILESCc1cc(C)c2c(N)c(C(=O)NCc3cc(F)c(F)cc3F)sc2n1.Cl
InChIInChI=1S/C17H14F3N3OS.ClH/c1-7-3-8(2)23-17-13(7)14(21)15(25-17)16(24)22-6-9-4-11(19)12(20)5-10(9)18;/h3-5H,6,21H2,1-2H3,(H,22,24);1H
InChIKeyGPJHQBLETSSRJP-UHFFFAOYSA-N
MW401.84 g/mol
LogP4.26
Rot. Bonds3

About 3-amino-4,6-dimethyl-N-[(2,4,5-trifluorophenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide;hydrochloride

3-amino-4,6-dimethyl-N-[(2,4,5-trifluorophenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide;hydrochloride (PubChem CID 72714095) has the molecular formula C17H15ClF3N3OS and a molecular weight of 401.84 g/mol. Its IUPAC name is 3-amino-4,6-dimethyl-N-[(2,4,5-trifluorophenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-amino-4,6-dimethyl-N-[(2,4,5-trifluorophenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide;hydrochloride
PubChem CID72714095
Molecular FormulaC17H15ClF3N3OS
Molecular Weight401.84 g/mol
Exact Mass401.06
IUPAC Name3-amino-4,6-dimethyl-N-[(2,4,5-trifluorophenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide;hydrochloride
SMILESCc1cc(C)c2c(N)c(C(=O)NCc3cc(F)c(F)cc3F)sc2n1.Cl
InChIInChI=1S/C17H14F3N3OS.ClH/c1-7-3-8(2)23-17-13(7)14(21)15(25-17)16(24)22-6-9-4-11(19)12(20)5-10(9)18;/h3-5H,6,21H2,1-2H3,(H,22,24);1H
InChIKeyGPJHQBLETSSRJP-UHFFFAOYSA-N
XLogP4.26
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.84
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4,6-dimethyl-N-[(2,4,5-trifluorophenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide;hydrochloride?
The IUPAC name of 3-amino-4,6-dimethyl-N-[(2,4,5-trifluorophenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide;hydrochloride (CID 72714095) is 3-amino-4,6-dimethyl-N-[(2,4,5-trifluorophenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide;hydrochloride.
What is the SMILES notation for 3-amino-4,6-dimethyl-N-[(2,4,5-trifluorophenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide;hydrochloride?
The canonical SMILES for 3-amino-4,6-dimethyl-N-[(2,4,5-trifluorophenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide;hydrochloride is Cc1cc(C)c2c(N)c(C(=O)NCc3cc(F)c(F)cc3F)sc2n1.Cl.
What is the InChIKey of 3-amino-4,6-dimethyl-N-[(2,4,5-trifluorophenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide;hydrochloride?
The InChIKey is GPJHQBLETSSRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3OS.ClH/c1-7-3-8(2)23-17-13(7)14(21)15(25-17)16(24)22-6-9-4-11(19)12(20)5-10(9)18;/h3-5H,6,21H2,1-2H3,(H,22,24);1H.
What are the key properties of 3-amino-4,6-dimethyl-N-[(2,4,5-trifluorophenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide;hydrochloride?
3-amino-4,6-dimethyl-N-[(2,4,5-trifluorophenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide;hydrochloride has a molecular weight of 401.84 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,6-dimethyl-N-[(2,4,5-trifluorophenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide;hydrochloride is sourced from PubChem (CID 72714095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).