tert-butyl 4-[4-[1-(oxan-2-yl)-3-[1-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]triazol-4-yl]indazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate

C38H42F3N9O4 — CID 170649065

About tert-butyl 4-[4-[1-(oxan-2-yl)-3-[1-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]triazol-4-yl]indazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[1-(oxan-2-yl)-3-[1-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]triazol-4-yl]indazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 170649065) has the molecular formula C38H42F3N9O4 and a molecular weight of 745.81 g/mol. Its IUPAC name is tert-butyl 4-[4-[1-(oxan-2-yl)-3-[1-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]triazol-4-yl]indazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[1-(oxan-2-yl)-3-[1-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]triazol-4-yl]indazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 170649065
• Molecular Formula: C38H42F3N9O4
• Molecular Weight: 745.81 g/mol
• Exact Mass: 745.33
• IUPAC Name: tert-butyl 4-[4-[1-(oxan-2-yl)-3-[1-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]triazol-4-yl]indazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc4c(c3)c(-c3cn(-c5ccc6c(c5)CN(C(=O)C(F)(F)F)CC6)nn3)nn4C3CCCCO3)cn2)CC1
• InChI: InChI=1S/C38H42F3N9O4/c1-37(2,3)54-36(52)46-15-12-28(13-16-46)48-22-27(20-42-48)25-8-10-32-30(19-25)34(44-50(32)33-6-4-5-17-53-33)31-23-49(45-43-31)29-9-7-24-11-14-47(21-26(24)18-29)35(51)38(39,40)41/h7-10,18-20,22-23,28,33H,4-6,11-17,21H2,1-3H3
• InChIKey: YHLYWZYZEOEVRQ-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 125.43 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	745.81
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[1-(oxan-2-yl)-3-[1-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]triazol-4-yl]indazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[1-(oxan-2-yl)-3-[1-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]triazol-4-yl]indazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 170649065) is tert-butyl 4-[4-[1-(oxan-2-yl)-3-[1-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]triazol-4-yl]indazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[1-(oxan-2-yl)-3-[1-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]triazol-4-yl]indazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[1-(oxan-2-yl)-3-[1-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]triazol-4-yl]indazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc4c(c3)c(-c3cn(-c5ccc6c(c5)CN(C(=O)C(F)(F)F)CC6)nn3)nn4C3CCCCO3)cn2)CC1.

What is the InChIKey of tert-butyl 4-[4-[1-(oxan-2-yl)-3-[1-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]triazol-4-yl]indazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is YHLYWZYZEOEVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F3N9O4/c1-37(2,3)54-36(52)46-15-12-28(13-16-46)48-22-27(20-42-48)25-8-10-32-30(19-25)34(44-50(32)33-6-4-5-17-53-33)31-23-49(45-43-31)29-9-7-24-11-14-47(21-26(24)18-29)35(51)38(39,40)41/h7-10,18-20,22-23,28,33H,4-6,11-17,21H2,1-3H3.

What are the key properties of tert-butyl 4-[4-[1-(oxan-2-yl)-3-[1-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]triazol-4-yl]indazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[1-(oxan-2-yl)-3-[1-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]triazol-4-yl]indazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 745.81 g/mol, XLogP of 6.87, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[1-(oxan-2-yl)-3-[1-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]triazol-4-yl]indazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 170649065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).