4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzofuran-6-yl]methyl]pyrimidine-4,6-dicarboxamide

C26H19F3N8O3 — CID 11649663

About 4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzofuran-6-yl]methyl]pyrimidine-4,6-dicarboxamide

4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzofuran-6-yl]methyl]pyrimidine-4,6-dicarboxamide (PubChem CID 11649663) has the molecular formula C26H19F3N8O3 and a molecular weight of 548.49 g/mol. Its IUPAC name is 4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzofuran-6-yl]methyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzofuran-6-yl]methyl]pyrimidine-4,6-dicarboxamide
• PubChem CID: 11649663
• Molecular Formula: C26H19F3N8O3
• Molecular Weight: 548.49 g/mol
• Exact Mass: 548.15
• IUPAC Name: 4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzofuran-6-yl]methyl]pyrimidine-4,6-dicarboxamide
• SMILES: O=C(NCc1ccc2cc(C(F)(F)F)oc2c1)c1cc(C(=O)N[C@H]2CCc3cc(-c4nn[nH]n4)ccc32)ncn1
• InChI: InChI=1S/C26H19F3N8O3/c27-26(28,29)22-9-15-2-1-13(7-21(15)40-22)11-30-24(38)19-10-20(32-12-31-19)25(39)33-18-6-4-14-8-16(3-5-17(14)18)23-34-36-37-35-23/h1-3,5,7-10,12,18H,4,6,11H2,(H,30,38)(H,33,39)(H,34,35,36,37)/t18-/m0/s1
• InChIKey: JSRWFSVOZKMEEI-SFHVURJKSA-N
• XLogP: 3.77
• TPSA: 151.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.49
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzofuran-6-yl]methyl]pyrimidine-4,6-dicarboxamide?

The IUPAC name of 4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzofuran-6-yl]methyl]pyrimidine-4,6-dicarboxamide (CID 11649663) is 4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzofuran-6-yl]methyl]pyrimidine-4,6-dicarboxamide.

What is the SMILES notation for 4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzofuran-6-yl]methyl]pyrimidine-4,6-dicarboxamide?

The canonical SMILES for 4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzofuran-6-yl]methyl]pyrimidine-4,6-dicarboxamide is O=C(NCc1ccc2cc(C(F)(F)F)oc2c1)c1cc(C(=O)N[C@H]2CCc3cc(-c4nn[nH]n4)ccc32)ncn1.

What is the InChIKey of 4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzofuran-6-yl]methyl]pyrimidine-4,6-dicarboxamide?

The InChIKey is JSRWFSVOZKMEEI-SFHVURJKSA-N. The full InChI is InChI=1S/C26H19F3N8O3/c27-26(28,29)22-9-15-2-1-13(7-21(15)40-22)11-30-24(38)19-10-20(32-12-31-19)25(39)33-18-6-4-14-8-16(3-5-17(14)18)23-34-36-37-35-23/h1-3,5,7-10,12,18H,4,6,11H2,(H,30,38)(H,33,39)(H,34,35,36,37)/t18-/m0/s1.

What are the key properties of 4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzofuran-6-yl]methyl]pyrimidine-4,6-dicarboxamide?

4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzofuran-6-yl]methyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 548.49 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzofuran-6-yl]methyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 11649663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).