4-N-[(1S)-3,3-difluoro-5-(2H-tetrazol-5-yl)-1,2-dihydroinden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide

C24H19F3N8O2 — CID 58687072

About 4-N-[(1S)-3,3-difluoro-5-(2H-tetrazol-5-yl)-1,2-dihydroinden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide

4-N-[(1S)-3,3-difluoro-5-(2H-tetrazol-5-yl)-1,2-dihydroinden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide (PubChem CID 58687072) has the molecular formula C24H19F3N8O2 and a molecular weight of 508.46 g/mol. Its IUPAC name is 4-N-[(1S)-3,3-difluoro-5-(2H-tetrazol-5-yl)-1,2-dihydroinden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[(1S)-3,3-difluoro-5-(2H-tetrazol-5-yl)-1,2-dihydroinden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
• PubChem CID: 58687072
• Molecular Formula: C24H19F3N8O2
• Molecular Weight: 508.46 g/mol
• Exact Mass: 508.16
• IUPAC Name: 4-N-[(1S)-3,3-difluoro-5-(2H-tetrazol-5-yl)-1,2-dihydroinden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
• SMILES: Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CC(F)(F)c4cc(-c5nn[nH]n5)ccc43)ncn2)ccc1F
• InChI: InChI=1S/C24H19F3N8O2/c1-12-6-13(2-5-17(12)25)10-28-22(36)18-8-19(30-11-29-18)23(37)31-20-9-24(26,27)16-7-14(3-4-15(16)20)21-32-34-35-33-21/h2-8,11,20H,9-10H2,1H3,(H,28,36)(H,31,37)(H,32,33,34,35)/t20-/m0/s1
• InChIKey: RZQKDVSJSFYDAV-FQEVSTJZSA-N
• XLogP: 3.00
• TPSA: 138.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.46
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1S)-3,3-difluoro-5-(2H-tetrazol-5-yl)-1,2-dihydroinden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide?

The IUPAC name of 4-N-[(1S)-3,3-difluoro-5-(2H-tetrazol-5-yl)-1,2-dihydroinden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide (CID 58687072) is 4-N-[(1S)-3,3-difluoro-5-(2H-tetrazol-5-yl)-1,2-dihydroinden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide.

What is the SMILES notation for 4-N-[(1S)-3,3-difluoro-5-(2H-tetrazol-5-yl)-1,2-dihydroinden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide?

The canonical SMILES for 4-N-[(1S)-3,3-difluoro-5-(2H-tetrazol-5-yl)-1,2-dihydroinden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide is Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CC(F)(F)c4cc(-c5nn[nH]n5)ccc43)ncn2)ccc1F.

What is the InChIKey of 4-N-[(1S)-3,3-difluoro-5-(2H-tetrazol-5-yl)-1,2-dihydroinden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide?

The InChIKey is RZQKDVSJSFYDAV-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H19F3N8O2/c1-12-6-13(2-5-17(12)25)10-28-22(36)18-8-19(30-11-29-18)23(37)31-20-9-24(26,27)16-7-14(3-4-15(16)20)21-32-34-35-33-21/h2-8,11,20H,9-10H2,1H3,(H,28,36)(H,31,37)(H,32,33,34,35)/t20-/m0/s1.

What are the key properties of 4-N-[(1S)-3,3-difluoro-5-(2H-tetrazol-5-yl)-1,2-dihydroinden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide?

4-N-[(1S)-3,3-difluoro-5-(2H-tetrazol-5-yl)-1,2-dihydroinden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 508.46 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(1S)-3,3-difluoro-5-(2H-tetrazol-5-yl)-1,2-dihydroinden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 58687072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).