N-[(1S)-1-[6-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide

C23H25ClF3N3O3S — CID 170331422

About N-[(1S)-1-[6-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide

N-[(1S)-1-[6-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide (PubChem CID 170331422) has the molecular formula C23H25ClF3N3O3S and a molecular weight of 515.99 g/mol. Its IUPAC name is N-[(1S)-1-[6-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[6-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
• PubChem CID: 170331422
• Molecular Formula: C23H25ClF3N3O3S
• Molecular Weight: 515.99 g/mol
• Exact Mass: 515.13
• IUPAC Name: N-[(1S)-1-[6-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
• SMILES: CN(C(=O)C1CCS(=O)(=O)CC1)[C@@H](c1ccc(NC2Cc3ccc(Cl)cc3C2)nc1)C(F)(F)F
• InChI: InChI=1S/C23H25ClF3N3O3S/c1-30(22(31)14-6-8-34(32,33)9-7-14)21(23(25,26)27)16-3-5-20(28-13-16)29-19-11-15-2-4-18(24)10-17(15)12-19/h2-5,10,13-14,19,21H,6-9,11-12H2,1H3,(H,28,29)/t19?,21-/m0/s1
• InChIKey: KWCHDEVAJMUUSY-QWAKEFERSA-N
• XLogP: 4.20
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.99
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[6-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide?

The IUPAC name of N-[(1S)-1-[6-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide (CID 170331422) is N-[(1S)-1-[6-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide.

What is the SMILES notation for N-[(1S)-1-[6-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide?

The canonical SMILES for N-[(1S)-1-[6-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide is CN(C(=O)C1CCS(=O)(=O)CC1)[C@@H](c1ccc(NC2Cc3ccc(Cl)cc3C2)nc1)C(F)(F)F.

What is the InChIKey of N-[(1S)-1-[6-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide?

The InChIKey is KWCHDEVAJMUUSY-QWAKEFERSA-N. The full InChI is InChI=1S/C23H25ClF3N3O3S/c1-30(22(31)14-6-8-34(32,33)9-7-14)21(23(25,26)27)16-3-5-20(28-13-16)29-19-11-15-2-4-18(24)10-17(15)12-19/h2-5,10,13-14,19,21H,6-9,11-12H2,1H3,(H,28,29)/t19?,21-/m0/s1.

What are the key properties of N-[(1S)-1-[6-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide?

N-[(1S)-1-[6-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide has a molecular weight of 515.99 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[6-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide is sourced from PubChem (CID 170331422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).