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

C26H30F3N3O3S — CID 170331641

About N-[(1S)-1-[5-[(5-cyclopropyl-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-cyclopropyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide (PubChem CID 170331641) has the molecular formula C26H30F3N3O3S and a molecular weight of 521.61 g/mol. Its IUPAC name is N-[(1S)-1-[5-[(5-cyclopropyl-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-cyclopropyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
• PubChem CID: 170331641
• Molecular Formula: C26H30F3N3O3S
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.20
• IUPAC Name: N-[(1S)-1-[5-[(5-cyclopropyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
• SMILES: CN(C(=O)C1CCS(=O)(=O)CC1)[C@@H](c1ccc(NC2Cc3ccc(C4CC4)cc3C2)cn1)C(F)(F)F
• InChI: InChI=1S/C26H30F3N3O3S/c1-32(25(33)17-8-10-36(34,35)11-9-17)24(26(27,28)29)23-7-6-21(15-30-23)31-22-13-19-5-4-18(16-2-3-16)12-20(19)14-22/h4-7,12,15-17,22,24,31H,2-3,8-11,13-14H2,1H3/t22?,24-/m0/s1
• InChIKey: CCHNQVHXQAXUIO-GITCGBDTSA-N
• XLogP: 4.42
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[(5-cyclopropyl-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-cyclopropyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide (CID 170331641) is N-[(1S)-1-[5-[(5-cyclopropyl-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-cyclopropyl-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-cyclopropyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide is CN(C(=O)C1CCS(=O)(=O)CC1)[C@@H](c1ccc(NC2Cc3ccc(C4CC4)cc3C2)cn1)C(F)(F)F.

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

The InChIKey is CCHNQVHXQAXUIO-GITCGBDTSA-N. The full InChI is InChI=1S/C26H30F3N3O3S/c1-32(25(33)17-8-10-36(34,35)11-9-17)24(26(27,28)29)23-7-6-21(15-30-23)31-22-13-19-5-4-18(16-2-3-16)12-20(19)14-22/h4-7,12,15-17,22,24,31H,2-3,8-11,13-14H2,1H3/t22?,24-/m0/s1.

What are the key properties of N-[(1S)-1-[5-[(5-cyclopropyl-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-cyclopropyl-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 521.61 g/mol, XLogP of 4.42, 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-cyclopropyl-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 170331641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).