N-[(1S)-1-[5-[(5-chloro-4-propan-2-yl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide

C26H31ClF3N3O3S — CID 170576038

About N-[(1S)-1-[5-[(5-chloro-4-propan-2-yl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide

N-[(1S)-1-[5-[(5-chloro-4-propan-2-yl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide (PubChem CID 170576038) has the molecular formula C26H31ClF3N3O3S and a molecular weight of 558.07 g/mol. Its IUPAC name is N-[(1S)-1-[5-[(5-chloro-4-propan-2-yl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-[(5-chloro-4-propan-2-yl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
• PubChem CID: 170576038
• Molecular Formula: C26H31ClF3N3O3S
• Molecular Weight: 558.07 g/mol
• Exact Mass: 557.17
• IUPAC Name: N-[(1S)-1-[5-[(5-chloro-4-propan-2-yl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
• SMILES: CC(C)c1c(Cl)ccc2c1CC(Nc1ccc([C@H](N(C)C(=O)C3CCS(=O)(=O)CC3)C(F)(F)F)nc1)C2
• InChI: InChI=1S/C26H31ClF3N3O3S/c1-15(2)23-20-13-19(12-17(20)4-6-21(23)27)32-18-5-7-22(31-14-18)24(26(28,29)30)33(3)25(34)16-8-10-37(35,36)11-9-16/h4-7,14-16,19,24,32H,8-13H2,1-3H3/t19?,24-/m0/s1
• InChIKey: USGFRTVHUXGXEC-WIIYFNMSSA-N
• XLogP: 5.32
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.07
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[(5-chloro-4-propan-2-yl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide?

The IUPAC name of N-[(1S)-1-[5-[(5-chloro-4-propan-2-yl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide (CID 170576038) is N-[(1S)-1-[5-[(5-chloro-4-propan-2-yl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide.

What is the SMILES notation for N-[(1S)-1-[5-[(5-chloro-4-propan-2-yl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide?

The canonical SMILES for N-[(1S)-1-[5-[(5-chloro-4-propan-2-yl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide is CC(C)c1c(Cl)ccc2c1CC(Nc1ccc([C@H](N(C)C(=O)C3CCS(=O)(=O)CC3)C(F)(F)F)nc1)C2.

What is the InChIKey of N-[(1S)-1-[5-[(5-chloro-4-propan-2-yl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide?

The InChIKey is USGFRTVHUXGXEC-WIIYFNMSSA-N. The full InChI is InChI=1S/C26H31ClF3N3O3S/c1-15(2)23-20-13-19(12-17(20)4-6-21(23)27)32-18-5-7-22(31-14-18)24(26(28,29)30)33(3)25(34)16-8-10-37(35,36)11-9-16/h4-7,14-16,19,24,32H,8-13H2,1-3H3/t19?,24-/m0/s1.

What are the key properties of N-[(1S)-1-[5-[(5-chloro-4-propan-2-yl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide?

N-[(1S)-1-[5-[(5-chloro-4-propan-2-yl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide has a molecular weight of 558.07 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-[(5-chloro-4-propan-2-yl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide is sourced from PubChem (CID 170576038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).