Tert-butyl 3-[[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(2,2-difluoroethoxy)-3H-inden-5-yl]methyl]azetidine-1-carboxylate

C₃₆H₃₅F₄N₅O₅ — CID 158836292

About Tert-butyl 3-[[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(2,2-difluoroethoxy)-3H-inden-5-yl]methyl]azetidine-1-carboxylate

Tert-butyl 3-[[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(2,2-difluoroethoxy)-3H-inden-5-yl]methyl]azetidine-1-carboxylate (PubChem CID 158836292) has the molecular formula C₃₆H₃₅F₄N₅O₅ and a molecular weight of 693.70 g/mol. Its IUPAC name is tert-butyl 3-[[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(2,2-difluoroethoxy)-3H-inden-5-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 3-[[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(2,2-difluoroethoxy)-3H-inden-5-yl]methyl]azetidine-1-carboxylate
• PubChem CID: 158836292
• Molecular Formula: C₃₆H₃₅F₄N₅O₅
• Molecular Weight: 693.70 g/mol
• Exact Mass: 693.26
• IUPAC Name: tert-butyl 3-[[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(2,2-difluoroethoxy)-3H-inden-5-yl]methyl]azetidine-1-carboxylate
• SMILES: Cc1cc(Oc2c(F)cccc2F)ncc1-n1ncc(C(=O)C2=Cc3cc(OCC(F)F)c(CC4CN(C(=O)OC(C)(C)C)C4)cc3C2)c1N
• InChI: InChI=1S/C36H35F4N5O5/c1-19-8-31(49-33-26(37)6-5-7-27(33)38)42-15-28(19)45-34(41)25(14-43-45)32(46)24-11-21-10-23(29(13-22(21)12-24)48-18-30(39)40)9-20-16-44(17-20)35(47)50-36(2,3)4/h5-8,10,12-15,20,30H,9,11,16-18,41H2,1-4H3
• InChIKey: HWNBXWOVVZWZFB-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 121.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.70
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 3-[[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(2,2-difluoroethoxy)-3H-inden-5-yl]methyl]azetidine-1-carboxylate?

The IUPAC name of Tert-butyl 3-[[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(2,2-difluoroethoxy)-3H-inden-5-yl]methyl]azetidine-1-carboxylate (CID 158836292) is tert-butyl 3-[[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(2,2-difluoroethoxy)-3H-inden-5-yl]methyl]azetidine-1-carboxylate.

What is the SMILES notation for Tert-butyl 3-[[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(2,2-difluoroethoxy)-3H-inden-5-yl]methyl]azetidine-1-carboxylate?

The canonical SMILES for Tert-butyl 3-[[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(2,2-difluoroethoxy)-3H-inden-5-yl]methyl]azetidine-1-carboxylate is Cc1cc(Oc2c(F)cccc2F)ncc1-n1ncc(C(=O)C2=Cc3cc(OCC(F)F)c(CC4CN(C(=O)OC(C)(C)C)C4)cc3C2)c1N.

What is the InChIKey of Tert-butyl 3-[[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(2,2-difluoroethoxy)-3H-inden-5-yl]methyl]azetidine-1-carboxylate?

The InChIKey is HWNBXWOVVZWZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F4N5O5/c1-19-8-31(49-33-26(37)6-5-7-27(33)38)42-15-28(19)45-34(41)25(14-43-45)32(46)24-11-21-10-23(29(13-22(21)12-24)48-18-30(39)40)9-20-16-44(17-20)35(47)50-36(2,3)4/h5-8,10,12-15,20,30H,9,11,16-18,41H2,1-4H3.

What are the key properties of Tert-butyl 3-[[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(2,2-difluoroethoxy)-3H-inden-5-yl]methyl]azetidine-1-carboxylate?

Tert-butyl 3-[[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(2,2-difluoroethoxy)-3H-inden-5-yl]methyl]azetidine-1-carboxylate has a molecular weight of 693.70 g/mol, XLogP of 7.10, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 3-[[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(2,2-difluoroethoxy)-3H-inden-5-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 158836292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158836292 — identifiers, structure, computed properties (public domain)

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