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

C26H25FN10O3 — CID 58686173

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

4-N-[(3S)-1-(dimethylcarbamoyl)-6-(2H-tetrazol-5-yl)-2,3-dihydroindol-3-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide (PubChem CID 58686173) has the molecular formula C26H25FN10O3 and a molecular weight of 544.55 g/mol. Its IUPAC name is 4-N-[(3S)-1-(dimethylcarbamoyl)-6-(2H-tetrazol-5-yl)-2,3-dihydroindol-3-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[(3S)-1-(dimethylcarbamoyl)-6-(2H-tetrazol-5-yl)-2,3-dihydroindol-3-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
• PubChem CID: 58686173
• Molecular Formula: C26H25FN10O3
• Molecular Weight: 544.55 g/mol
• Exact Mass: 544.21
• IUPAC Name: 4-N-[(3S)-1-(dimethylcarbamoyl)-6-(2H-tetrazol-5-yl)-2,3-dihydroindol-3-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
• SMILES: Cc1cc(CNC(=O)c2cc(C(=O)N[C@@H]3CN(C(=O)N(C)C)c4cc(-c5nn[nH]n5)ccc43)ncn2)ccc1F
• InChI: InChI=1S/C26H25FN10O3/c1-14-8-15(4-7-18(14)27)11-28-24(38)19-10-20(30-13-29-19)25(39)31-21-12-37(26(40)36(2)3)22-9-16(5-6-17(21)22)23-32-34-35-33-23/h4-10,13,21H,11-12H2,1-3H3,(H,28,38)(H,31,39)(H,32,33,34,35)/t21-/m1/s1
• InChIKey: LJYPNHKEXYRMFU-OAQYLSRUSA-N
• XLogP: 2.01
• TPSA: 161.99 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	544.55
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-N-[(3S)-1-(dimethylcarbamoyl)-6-(2H-tetrazol-5-yl)-2,3-dihydroindol-3-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide (CID 58686173) is 4-N-[(3S)-1-(dimethylcarbamoyl)-6-(2H-tetrazol-5-yl)-2,3-dihydroindol-3-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide.

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

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

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

The InChIKey is LJYPNHKEXYRMFU-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H25FN10O3/c1-14-8-15(4-7-18(14)27)11-28-24(38)19-10-20(30-13-29-19)25(39)31-21-12-37(26(40)36(2)3)22-9-16(5-6-17(21)22)23-32-34-35-33-23/h4-10,13,21H,11-12H2,1-3H3,(H,28,38)(H,31,39)(H,32,33,34,35)/t21-/m1/s1.

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

4-N-[(3S)-1-(dimethylcarbamoyl)-6-(2H-tetrazol-5-yl)-2,3-dihydroindol-3-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 544.55 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(3S)-1-(dimethylcarbamoyl)-6-(2H-tetrazol-5-yl)-2,3-dihydroindol-3-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 58686173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).