tert-butyl 2-[[2-(5'-hydroxy-2'-oxospiro[cyclopentene-3,3'-indole]-1'-yl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate

C33H35F3N4O5 — CID 170414827

About tert-butyl 2-[[2-(5'-hydroxy-2'-oxospiro[cyclopentene-3,3'-indole]-1'-yl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate

tert-butyl 2-[[2-(5'-hydroxy-2'-oxospiro[cyclopentene-3,3'-indole]-1'-yl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate (PubChem CID 170414827) has the molecular formula C33H35F3N4O5 and a molecular weight of 624.66 g/mol. Its IUPAC name is tert-butyl 2-[[2-(5'-hydroxy-2'-oxospiro[cyclopentene-3,3'-indole]-1'-yl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(5'-hydroxy-2'-oxospiro[cyclopentene-3,3'-indole]-1'-yl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate
• PubChem CID: 170414827
• Molecular Formula: C33H35F3N4O5
• Molecular Weight: 624.66 g/mol
• Exact Mass: 624.26
• IUPAC Name: tert-butyl 2-[[2-(5'-hydroxy-2'-oxospiro[cyclopentene-3,3'-indole]-1'-yl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)C1(NC(=O)c2cnc(N3C(=O)C4(C=CCC4)c4cc(O)ccc43)nc2C(F)(F)F)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C33H35F3N4O5/c1-30(2,3)45-28(44)32(19-11-17-10-18(13-19)14-20(32)12-17)39-26(42)22-16-37-29(38-25(22)33(34,35)36)40-24-7-6-21(41)15-23(24)31(27(40)43)8-4-5-9-31/h4,6-8,15-20,41H,5,9-14H2,1-3H3,(H,39,42)
• InChIKey: SRBZBZCMRNXMLV-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 121.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.66
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(5'-hydroxy-2'-oxospiro[cyclopentene-3,3'-indole]-1'-yl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate?

The IUPAC name of tert-butyl 2-[[2-(5'-hydroxy-2'-oxospiro[cyclopentene-3,3'-indole]-1'-yl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate (CID 170414827) is tert-butyl 2-[[2-(5'-hydroxy-2'-oxospiro[cyclopentene-3,3'-indole]-1'-yl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate.

What is the SMILES notation for tert-butyl 2-[[2-(5'-hydroxy-2'-oxospiro[cyclopentene-3,3'-indole]-1'-yl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate?

The canonical SMILES for tert-butyl 2-[[2-(5'-hydroxy-2'-oxospiro[cyclopentene-3,3'-indole]-1'-yl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate is CC(C)(C)OC(=O)C1(NC(=O)c2cnc(N3C(=O)C4(C=CCC4)c4cc(O)ccc43)nc2C(F)(F)F)C2CC3CC(C2)CC1C3.

What is the InChIKey of tert-butyl 2-[[2-(5'-hydroxy-2'-oxospiro[cyclopentene-3,3'-indole]-1'-yl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate?

The InChIKey is SRBZBZCMRNXMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N4O5/c1-30(2,3)45-28(44)32(19-11-17-10-18(13-19)14-20(32)12-17)39-26(42)22-16-37-29(38-25(22)33(34,35)36)40-24-7-6-21(41)15-23(24)31(27(40)43)8-4-5-9-31/h4,6-8,15-20,41H,5,9-14H2,1-3H3,(H,39,42).

What are the key properties of tert-butyl 2-[[2-(5'-hydroxy-2'-oxospiro[cyclopentene-3,3'-indole]-1'-yl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate?

tert-butyl 2-[[2-(5'-hydroxy-2'-oxospiro[cyclopentene-3,3'-indole]-1'-yl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate has a molecular weight of 624.66 g/mol, XLogP of 5.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-(5'-hydroxy-2'-oxospiro[cyclopentene-3,3'-indole]-1'-yl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate is sourced from PubChem (CID 170414827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).