[2,3-dihydro-1H-inden-5-yl-hydroxy-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl] formate

C26H21F3N4O3S — CID 174705090

About [2,3-dihydro-1H-inden-5-yl-hydroxy-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl] formate

[2,3-dihydro-1H-inden-5-yl-hydroxy-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl] formate (PubChem CID 174705090) has the molecular formula C26H21F3N4O3S and a molecular weight of 526.54 g/mol. Its IUPAC name is [2,3-dihydro-1H-inden-5-yl-hydroxy-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl] formate.

Molecular Properties

• Compound Name: [2,3-dihydro-1H-inden-5-yl-hydroxy-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl] formate
• PubChem CID: 174705090
• Molecular Formula: C26H21F3N4O3S
• Molecular Weight: 526.54 g/mol
• Exact Mass: 526.13
• IUPAC Name: [2,3-dihydro-1H-inden-5-yl-hydroxy-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl] formate
• SMILES: Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc(C(O)(OC=O)c3ccc4c(c3)CCC4)s2)c1
• InChI: InChI=1S/C26H21F3N4O3S/c1-15-9-20(32-23(10-15)33-22-12-19(7-8-30-22)26(27,28)29)21-13-31-24(37-21)25(35,36-14-34)18-6-5-16-3-2-4-17(16)11-18/h5-14,35H,2-4H2,1H3,(H,30,32,33)
• InChIKey: PVJRPGDOFFOXDW-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 97.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.54
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,3-dihydro-1H-inden-5-yl-hydroxy-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl] formate?

The IUPAC name of [2,3-dihydro-1H-inden-5-yl-hydroxy-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl] formate (CID 174705090) is [2,3-dihydro-1H-inden-5-yl-hydroxy-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl] formate.

What is the SMILES notation for [2,3-dihydro-1H-inden-5-yl-hydroxy-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl] formate?

The canonical SMILES for [2,3-dihydro-1H-inden-5-yl-hydroxy-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl] formate is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc(C(O)(OC=O)c3ccc4c(c3)CCC4)s2)c1.

What is the InChIKey of [2,3-dihydro-1H-inden-5-yl-hydroxy-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl] formate?

The InChIKey is PVJRPGDOFFOXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O3S/c1-15-9-20(32-23(10-15)33-22-12-19(7-8-30-22)26(27,28)29)21-13-31-24(37-21)25(35,36-14-34)18-6-5-16-3-2-4-17(16)11-18/h5-14,35H,2-4H2,1H3,(H,30,32,33).

What are the key properties of [2,3-dihydro-1H-inden-5-yl-hydroxy-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl] formate?

[2,3-dihydro-1H-inden-5-yl-hydroxy-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl] formate has a molecular weight of 526.54 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2,3-dihydro-1H-inden-5-yl-hydroxy-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl] formate is sourced from PubChem (CID 174705090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).