tert-butyl 4-[2-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C26H25F7N4O2 — CID 118431772

About tert-butyl 4-[2-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[2-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 118431772) has the molecular formula C26H25F7N4O2 and a molecular weight of 558.50 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 118431772
• Molecular Formula: C26H25F7N4O2
• Molecular Weight: 558.50 g/mol
• Exact Mass: 558.19
• IUPAC Name: tert-butyl 4-[2-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC=C(c2ccnc(C3CC(C(F)(F)C(F)(F)F)=NN3c3ccc(F)cc3F)c2)CC1
• InChI: InChI=1S/C26H25F7N4O2/c1-24(2,3)39-23(38)36-10-7-15(8-11-36)16-6-9-34-19(12-16)21-14-22(25(29,30)26(31,32)33)35-37(21)20-5-4-17(27)13-18(20)28/h4-7,9,12-13,21H,8,10-11,14H2,1-3H3
• InChIKey: OBHRINWZAAQPBR-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 58.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.50
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 118431772) is tert-butyl 4-[2-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2ccnc(C3CC(C(F)(F)C(F)(F)F)=NN3c3ccc(F)cc3F)c2)CC1.

What is the InChIKey of tert-butyl 4-[2-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is OBHRINWZAAQPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F7N4O2/c1-24(2,3)39-23(38)36-10-7-15(8-11-36)16-6-9-34-19(12-16)21-14-22(25(29,30)26(31,32)33)35-37(21)20-5-4-17(27)13-18(20)28/h4-7,9,12-13,21H,8,10-11,14H2,1-3H3.

What are the key properties of tert-butyl 4-[2-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[2-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 558.50 g/mol, XLogP of 6.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 118431772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).