tert-butyl 6-methyl-4-[3-methyl-6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylate

C28H33F3N8O2 — CID 123459074

About tert-butyl 6-methyl-4-[3-methyl-6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylate

tert-butyl 6-methyl-4-[3-methyl-6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylate (PubChem CID 123459074) has the molecular formula C28H33F3N8O2 and a molecular weight of 570.62 g/mol. Its IUPAC name is tert-butyl 6-methyl-4-[3-methyl-6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-methyl-4-[3-methyl-6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylate
• PubChem CID: 123459074
• Molecular Formula: C28H33F3N8O2
• Molecular Weight: 570.62 g/mol
• Exact Mass: 570.27
• IUPAC Name: tert-butyl 6-methyl-4-[3-methyl-6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylate
• SMILES: Cc1ccc(-n2ncc3cnc(-c4cnn(CC(F)(F)F)c4)cc32)nc1N1CCN(C(=O)OC(C)(C)C)CC(C)C1
• InChI: InChI=1S/C28H33F3N8O2/c1-18-14-36(8-9-37(15-18)26(40)41-27(3,4)5)25-19(2)6-7-24(35-25)39-23-10-22(32-11-20(23)12-34-39)21-13-33-38(16-21)17-28(29,30)31/h6-7,10-13,16,18H,8-9,14-15,17H2,1-5H3
• InChIKey: VJKVJBHHTCFGHV-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 94.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.62
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-methyl-4-[3-methyl-6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylate?

The IUPAC name of tert-butyl 6-methyl-4-[3-methyl-6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylate (CID 123459074) is tert-butyl 6-methyl-4-[3-methyl-6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylate.

What is the SMILES notation for tert-butyl 6-methyl-4-[3-methyl-6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylate?

The canonical SMILES for tert-butyl 6-methyl-4-[3-methyl-6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylate is Cc1ccc(-n2ncc3cnc(-c4cnn(CC(F)(F)F)c4)cc32)nc1N1CCN(C(=O)OC(C)(C)C)CC(C)C1.

What is the InChIKey of tert-butyl 6-methyl-4-[3-methyl-6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylate?

The InChIKey is VJKVJBHHTCFGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N8O2/c1-18-14-36(8-9-37(15-18)26(40)41-27(3,4)5)25-19(2)6-7-24(35-25)39-23-10-22(32-11-20(23)12-34-39)21-13-33-38(16-21)17-28(29,30)31/h6-7,10-13,16,18H,8-9,14-15,17H2,1-5H3.

What are the key properties of tert-butyl 6-methyl-4-[3-methyl-6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylate?

tert-butyl 6-methyl-4-[3-methyl-6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylate has a molecular weight of 570.62 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-methyl-4-[3-methyl-6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 123459074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).