N-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-[5-[(4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]ethyl]thiane-4-carboxamide

C23H25F4N3O3S — CID 170331262

About N-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-[5-[(4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]ethyl]thiane-4-carboxamide

N-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-[5-[(4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]ethyl]thiane-4-carboxamide (PubChem CID 170331262) has the molecular formula C23H25F4N3O3S and a molecular weight of 499.53 g/mol. Its IUPAC name is N-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-[5-[(4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]ethyl]thiane-4-carboxamide.

Molecular Properties

• Compound Name: N-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-[5-[(4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]ethyl]thiane-4-carboxamide
• PubChem CID: 170331262
• Molecular Formula: C23H25F4N3O3S
• Molecular Weight: 499.53 g/mol
• Exact Mass: 499.16
• IUPAC Name: N-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-[5-[(4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]ethyl]thiane-4-carboxamide
• SMILES: CN(C(=O)C1CCS(=O)(=O)CC1)C(c1ccc(NC2Cc3cccc(F)c3C2)cn1)C(F)(F)F
• InChI: InChI=1S/C23H25F4N3O3S/c1-30(22(31)14-7-9-34(32,33)10-8-14)21(23(25,26)27)20-6-5-16(13-28-20)29-17-11-15-3-2-4-19(24)18(15)12-17/h2-6,13-14,17,21,29H,7-12H2,1H3
• InChIKey: TUFHVPRARXQOQB-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.53
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-[5-[(4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]ethyl]thiane-4-carboxamide?

The IUPAC name of N-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-[5-[(4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]ethyl]thiane-4-carboxamide (CID 170331262) is N-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-[5-[(4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]ethyl]thiane-4-carboxamide.

What is the SMILES notation for N-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-[5-[(4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]ethyl]thiane-4-carboxamide?

The canonical SMILES for N-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-[5-[(4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]ethyl]thiane-4-carboxamide is CN(C(=O)C1CCS(=O)(=O)CC1)C(c1ccc(NC2Cc3cccc(F)c3C2)cn1)C(F)(F)F.

What is the InChIKey of N-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-[5-[(4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]ethyl]thiane-4-carboxamide?

The InChIKey is TUFHVPRARXQOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N3O3S/c1-30(22(31)14-7-9-34(32,33)10-8-14)21(23(25,26)27)20-6-5-16(13-28-20)29-17-11-15-3-2-4-19(24)18(15)12-17/h2-6,13-14,17,21,29H,7-12H2,1H3.

What are the key properties of N-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-[5-[(4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]ethyl]thiane-4-carboxamide?

N-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-[5-[(4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]ethyl]thiane-4-carboxamide has a molecular weight of 499.53 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-[5-[(4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]ethyl]thiane-4-carboxamide is sourced from PubChem (CID 170331262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).