tert-butyl 2-[[2-[2'-oxo-5'-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[cyclopentene-3,3'-indole]-1'-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate

C42H46F3N7O5 — CID 170414834

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

tert-butyl 2-[[2-[2'-oxo-5'-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[cyclopentene-3,3'-indole]-1'-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate (PubChem CID 170414834) has the molecular formula C42H46F3N7O5 and a molecular weight of 785.87 g/mol. Its IUPAC name is tert-butyl 2-[[2-[2'-oxo-5'-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[cyclopentene-3,3'-indole]-1'-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[2'-oxo-5'-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[cyclopentene-3,3'-indole]-1'-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate
• PubChem CID: 170414834
• Molecular Formula: C42H46F3N7O5
• Molecular Weight: 785.87 g/mol
• Exact Mass: 785.35
• IUPAC Name: tert-butyl 2-[[2-[2'-oxo-5'-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[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(OC5CCN(c6ncccn6)CC5)ccc43)nc2C(F)(F)F)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C42H46F3N7O5/c1-39(2,3)57-36(55)41(26-18-24-17-25(20-26)21-27(41)19-24)50-34(53)30-23-48-38(49-33(30)42(43,44)45)52-32-8-7-29(22-31(32)40(35(52)54)11-4-5-12-40)56-28-9-15-51(16-10-28)37-46-13-6-14-47-37/h4,6-8,11,13-14,22-28H,5,9-10,12,15-21H2,1-3H3,(H,50,53)
• InChIKey: OUGUOIDVLWNURQ-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 139.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.87
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[2'-oxo-5'-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[cyclopentene-3,3'-indole]-1'-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate?

The IUPAC name of tert-butyl 2-[[2-[2'-oxo-5'-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[cyclopentene-3,3'-indole]-1'-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate (CID 170414834) is tert-butyl 2-[[2-[2'-oxo-5'-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[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-[2'-oxo-5'-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[cyclopentene-3,3'-indole]-1'-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate?

The canonical SMILES for tert-butyl 2-[[2-[2'-oxo-5'-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[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(OC5CCN(c6ncccn6)CC5)ccc43)nc2C(F)(F)F)C2CC3CC(C2)CC1C3.

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

The InChIKey is OUGUOIDVLWNURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46F3N7O5/c1-39(2,3)57-36(55)41(26-18-24-17-25(20-26)21-27(41)19-24)50-34(53)30-23-48-38(49-33(30)42(43,44)45)52-32-8-7-29(22-31(32)40(35(52)54)11-4-5-12-40)56-28-9-15-51(16-10-28)37-46-13-6-14-47-37/h4,6-8,11,13-14,22-28H,5,9-10,12,15-21H2,1-3H3,(H,50,53).

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

tert-butyl 2-[[2-[2'-oxo-5'-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[cyclopentene-3,3'-indole]-1'-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate has a molecular weight of 785.87 g/mol, XLogP of 6.87, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[2'-oxo-5'-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[cyclopentene-3,3'-indole]-1'-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate is sourced from PubChem (CID 170414834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).