N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]thieno[3,2-c]pyridine-6-carboxamide

C18H19F3N4O2S — CID 87925106

IUPACN-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]thieno[3,2-c]pyridine-6-carboxamide
SMILESC[C@H]1[C@H](NC(=O)c2cc3sc(NC(=O)C(F)(F)F)cc3cn2)C2CCN1CC2
InChIInChI=1S/C18H19F3N4O2S/c1-9-15(10-2-4-25(9)5-3-10)24-16(26)12-7-13-11(8-22-12)6-14(28-13)23-17(27)18(19,20)21/h6-10,15H,2-5H2,1H3,(H,23,27)(H,24,26)/t9-,15-/m0/s1
InChIKeyHVACFHUMSWOGIQ-VFZGTOFNSA-N
MW412.44 g/mol
LogP3.01
Rot. Bonds3

About N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]thieno[3,2-c]pyridine-6-carboxamide

N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]thieno[3,2-c]pyridine-6-carboxamide (PubChem CID 87925106) has the molecular formula C18H19F3N4O2S and a molecular weight of 412.44 g/mol. Its IUPAC name is N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]thieno[3,2-c]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]thieno[3,2-c]pyridine-6-carboxamide
PubChem CID87925106
Molecular FormulaC18H19F3N4O2S
Molecular Weight412.44 g/mol
Exact Mass412.12
IUPAC NameN-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]thieno[3,2-c]pyridine-6-carboxamide
SMILESC[C@H]1[C@H](NC(=O)c2cc3sc(NC(=O)C(F)(F)F)cc3cn2)C2CCN1CC2
InChIInChI=1S/C18H19F3N4O2S/c1-9-15(10-2-4-25(9)5-3-10)24-16(26)12-7-13-11(8-22-12)6-14(28-13)23-17(27)18(19,20)21/h6-10,15H,2-5H2,1H3,(H,23,27)(H,24,26)/t9-,15-/m0/s1
InChIKeyHVACFHUMSWOGIQ-VFZGTOFNSA-N
XLogP3.01
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]thieno[3,2-c]pyridine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]thieno[3,2-c]pyridine-6-carboxamide?
The IUPAC name of N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]thieno[3,2-c]pyridine-6-carboxamide (CID 87925106) is N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]thieno[3,2-c]pyridine-6-carboxamide.
What is the SMILES notation for N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]thieno[3,2-c]pyridine-6-carboxamide?
The canonical SMILES for N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]thieno[3,2-c]pyridine-6-carboxamide is C[C@H]1[C@H](NC(=O)c2cc3sc(NC(=O)C(F)(F)F)cc3cn2)C2CCN1CC2.
What is the InChIKey of N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]thieno[3,2-c]pyridine-6-carboxamide?
The InChIKey is HVACFHUMSWOGIQ-VFZGTOFNSA-N. The full InChI is InChI=1S/C18H19F3N4O2S/c1-9-15(10-2-4-25(9)5-3-10)24-16(26)12-7-13-11(8-22-12)6-14(28-13)23-17(27)18(19,20)21/h6-10,15H,2-5H2,1H3,(H,23,27)(H,24,26)/t9-,15-/m0/s1.
What are the key properties of N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]thieno[3,2-c]pyridine-6-carboxamide?
N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]thieno[3,2-c]pyridine-6-carboxamide has a molecular weight of 412.44 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]thieno[3,2-c]pyridine-6-carboxamide is sourced from PubChem (CID 87925106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).