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-carboxylic acid

C38H38F3N7O5 — CID 170414833

About 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-carboxylic acid

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-carboxylic acid (PubChem CID 170414833) has the molecular formula C38H38F3N7O5 and a molecular weight of 729.76 g/mol. Its IUPAC name is 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-carboxylic acid.

Molecular Properties

• Compound Name: 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-carboxylic acid
• PubChem CID: 170414833
• Molecular Formula: C38H38F3N7O5
• Molecular Weight: 729.76 g/mol
• Exact Mass: 729.29
• IUPAC Name: 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-carboxylic acid
• SMILES: O=C(NC1(C(=O)O)C2CC3CC(C2)CC1C3)c1cnc(N2C(=O)C3(C=CCC3)c3cc(OC4CCN(c5ncccn5)CC4)ccc32)nc1C(F)(F)F
• InChI: InChI=1S/C38H38F3N7O5/c39-38(40,41)30-27(31(49)46-37(33(51)52)23-15-21-14-22(17-23)18-24(37)16-21)20-44-35(45-30)48-29-5-4-26(19-28(29)36(32(48)50)8-1-2-9-36)53-25-6-12-47(13-7-25)34-42-10-3-11-43-34/h1,3-5,8,10-11,19-25H,2,6-7,9,12-18H2,(H,46,49)(H,51,52)
• InChIKey: AKPGMOACJONWSY-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 150.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.76
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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-carboxylic acid?

The IUPAC name of 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-carboxylic acid (CID 170414833) is 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-carboxylic acid.

What is the SMILES notation for 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-carboxylic acid?

The canonical SMILES for 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-carboxylic acid is O=C(NC1(C(=O)O)C2CC3CC(C2)CC1C3)c1cnc(N2C(=O)C3(C=CCC3)c3cc(OC4CCN(c5ncccn5)CC4)ccc32)nc1C(F)(F)F.

What is the InChIKey of 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-carboxylic acid?

The InChIKey is AKPGMOACJONWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F3N7O5/c39-38(40,41)30-27(31(49)46-37(33(51)52)23-15-21-14-22(17-23)18-24(37)16-21)20-44-35(45-30)48-29-5-4-26(19-28(29)36(32(48)50)8-1-2-9-36)53-25-6-12-47(13-7-25)34-42-10-3-11-43-34/h1,3-5,8,10-11,19-25H,2,6-7,9,12-18H2,(H,46,49)(H,51,52).

What are the key properties of 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-carboxylic acid?

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-carboxylic acid has a molecular weight of 729.76 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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-carboxylic acid is sourced from PubChem (CID 170414833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).