1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid

C26H20F3N3O5 — CID 118092012

About 1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid

1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 118092012) has the molecular formula C26H20F3N3O5 and a molecular weight of 511.46 g/mol. Its IUPAC name is 1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid
• PubChem CID: 118092012
• Molecular Formula: C26H20F3N3O5
• Molecular Weight: 511.46 g/mol
• Exact Mass: 511.14
• IUPAC Name: 1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid
• SMILES: CN1C(=O)C2(CC2)c2cc(-n3cc(C(=O)O)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21
• InChI: InChI=1S/C26H20F3N3O5/c1-30-20-7-5-13(11-18(20)25(9-10-25)23(30)36)31-12-16(22(34)35)21(33)32(24(31)37)19-8-6-14-15(19)3-2-4-17(14)26(27,28)29/h2-5,7,11-12,19H,6,8-10H2,1H3,(H,34,35)/t19-/m1/s1
• InChIKey: XWZAIOWTEHRZFJ-LJQANCHMSA-N
• XLogP: 3.26
• TPSA: 101.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.46
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid?

The IUPAC name of 1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid (CID 118092012) is 1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid?

The canonical SMILES for 1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid is CN1C(=O)C2(CC2)c2cc(-n3cc(C(=O)O)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21.

What is the InChIKey of 1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid?

The InChIKey is XWZAIOWTEHRZFJ-LJQANCHMSA-N. The full InChI is InChI=1S/C26H20F3N3O5/c1-30-20-7-5-13(11-18(20)25(9-10-25)23(30)36)31-12-16(22(34)35)21(33)32(24(31)37)19-8-6-14-15(19)3-2-4-17(14)26(27,28)29/h2-5,7,11-12,19H,6,8-10H2,1H3,(H,34,35)/t19-/m1/s1.

What are the key properties of 1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid?

1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 511.46 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 118092012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).