(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(2H-tetrazol-5-yl)pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

C25H21FN8O4 — CID 58686436

About (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(2H-tetrazol-5-yl)pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(2H-tetrazol-5-yl)pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 58686436) has the molecular formula C25H21FN8O4 and a molecular weight of 516.49 g/mol. Its IUPAC name is (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(2H-tetrazol-5-yl)pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(2H-tetrazol-5-yl)pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
• PubChem CID: 58686436
• Molecular Formula: C25H21FN8O4
• Molecular Weight: 516.49 g/mol
• Exact Mass: 516.17
• IUPAC Name: (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(2H-tetrazol-5-yl)pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
• SMILES: Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(C(=O)O)ccc43)nc(-c3nn[nH]n3)n2)ccc1F
• InChI: InChI=1S/C25H21FN8O4/c1-12-8-13(2-6-17(12)26)11-27-23(35)19-10-20(29-21(28-19)22-31-33-34-32-22)24(36)30-18-7-4-14-9-15(25(37)38)3-5-16(14)18/h2-3,5-6,8-10,18H,4,7,11H2,1H3,(H,27,35)(H,30,36)(H,37,38)(H,31,32,33,34)/t18-/m0/s1
• InChIKey: RLJUYZLGRKPGHT-SFHVURJKSA-N
• XLogP: 2.15
• TPSA: 175.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.49
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(2H-tetrazol-5-yl)pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

The IUPAC name of (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(2H-tetrazol-5-yl)pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 58686436) is (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(2H-tetrazol-5-yl)pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

What is the SMILES notation for (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(2H-tetrazol-5-yl)pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

The canonical SMILES for (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(2H-tetrazol-5-yl)pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(C(=O)O)ccc43)nc(-c3nn[nH]n3)n2)ccc1F.

What is the InChIKey of (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(2H-tetrazol-5-yl)pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

The InChIKey is RLJUYZLGRKPGHT-SFHVURJKSA-N. The full InChI is InChI=1S/C25H21FN8O4/c1-12-8-13(2-6-17(12)26)11-27-23(35)19-10-20(29-21(28-19)22-31-33-34-32-22)24(36)30-18-7-4-14-9-15(25(37)38)3-5-16(14)18/h2-3,5-6,8-10,18H,4,7,11H2,1H3,(H,27,35)(H,30,36)(H,37,38)(H,31,32,33,34)/t18-/m0/s1.

What are the key properties of (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(2H-tetrazol-5-yl)pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(2H-tetrazol-5-yl)pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 516.49 g/mol, XLogP of 2.15, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(2H-tetrazol-5-yl)pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 58686436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).