N-[3-fluoro-5-(trifluoromethyl)phenyl]-6-[[2-(methylamino)pyrimidin-5-yl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

C21H19F4N5OS — CID 165142953

About N-[3-fluoro-5-(trifluoromethyl)phenyl]-6-[[2-(methylamino)pyrimidin-5-yl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

N-[3-fluoro-5-(trifluoromethyl)phenyl]-6-[[2-(methylamino)pyrimidin-5-yl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 165142953) has the molecular formula C21H19F4N5OS and a molecular weight of 465.48 g/mol. Its IUPAC name is N-[3-fluoro-5-(trifluoromethyl)phenyl]-6-[[2-(methylamino)pyrimidin-5-yl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-5-(trifluoromethyl)phenyl]-6-[[2-(methylamino)pyrimidin-5-yl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• PubChem CID: 165142953
• Molecular Formula: C21H19F4N5OS
• Molecular Weight: 465.48 g/mol
• Exact Mass: 465.12
• IUPAC Name: N-[3-fluoro-5-(trifluoromethyl)phenyl]-6-[[2-(methylamino)pyrimidin-5-yl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• SMILES: CNc1ncc(CN2CCc3c(C(=O)Nc4cc(F)cc(C(F)(F)F)c4)csc3C2)cn1
• InChI: InChI=1S/C21H19F4N5OS/c1-26-20-27-7-12(8-28-20)9-30-3-2-16-17(11-32-18(16)10-30)19(31)29-15-5-13(21(23,24)25)4-14(22)6-15/h4-8,11H,2-3,9-10H2,1H3,(H,29,31)(H,26,27,28)
• InChIKey: XSYKUEROGAUFKT-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.48
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-5-(trifluoromethyl)phenyl]-6-[[2-(methylamino)pyrimidin-5-yl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The IUPAC name of N-[3-fluoro-5-(trifluoromethyl)phenyl]-6-[[2-(methylamino)pyrimidin-5-yl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 165142953) is N-[3-fluoro-5-(trifluoromethyl)phenyl]-6-[[2-(methylamino)pyrimidin-5-yl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

What is the SMILES notation for N-[3-fluoro-5-(trifluoromethyl)phenyl]-6-[[2-(methylamino)pyrimidin-5-yl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The canonical SMILES for N-[3-fluoro-5-(trifluoromethyl)phenyl]-6-[[2-(methylamino)pyrimidin-5-yl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is CNc1ncc(CN2CCc3c(C(=O)Nc4cc(F)cc(C(F)(F)F)c4)csc3C2)cn1.

What is the InChIKey of N-[3-fluoro-5-(trifluoromethyl)phenyl]-6-[[2-(methylamino)pyrimidin-5-yl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The InChIKey is XSYKUEROGAUFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N5OS/c1-26-20-27-7-12(8-28-20)9-30-3-2-16-17(11-32-18(16)10-30)19(31)29-15-5-13(21(23,24)25)4-14(22)6-15/h4-8,11H,2-3,9-10H2,1H3,(H,29,31)(H,26,27,28).

What are the key properties of N-[3-fluoro-5-(trifluoromethyl)phenyl]-6-[[2-(methylamino)pyrimidin-5-yl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

N-[3-fluoro-5-(trifluoromethyl)phenyl]-6-[[2-(methylamino)pyrimidin-5-yl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 465.48 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-5-(trifluoromethyl)phenyl]-6-[[2-(methylamino)pyrimidin-5-yl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 165142953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).