(1S)-1-(4-fluorophenyl)ethanamine;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid

C29H29FN6O5 — CID 160569117

About (1S)-1-(4-fluorophenyl)ethanamine;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid

(1S)-1-(4-fluorophenyl)ethanamine;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 160569117) has the molecular formula C29H29FN6O5 and a molecular weight of 560.59 g/mol. Its IUPAC name is (1S)-1-(4-fluorophenyl)ethanamine;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-1-(4-fluorophenyl)ethanamine;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
• PubChem CID: 160569117
• Molecular Formula: C29H29FN6O5
• Molecular Weight: 560.59 g/mol
• Exact Mass: 560.22
• IUPAC Name: (1S)-1-(4-fluorophenyl)ethanamine;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
• SMILES: C=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)O)nc2ncnn12.C[C@H](N)c1ccc(F)cc1
• InChI: InChI=1S/C21H19N5O5.C8H10FN/c1-3-8-31-20(30)13-4-5-14-12(11(13)2)6-7-15(14)24-18(27)17-9-16(19(28)29)25-21-22-10-23-26(17)21;1-6(10)7-2-4-8(9)5-3-7/h3-5,9-10,15H,1,6-8H2,2H3,(H,24,27)(H,28,29);2-6H,10H2,1H3/t15-;6-/m00/s1
• InChIKey: RAHZOALZMWQMPF-AXWDJKSVSA-N
• XLogP: 3.74
• TPSA: 161.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.59
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-fluorophenyl)ethanamine;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?

The IUPAC name of (1S)-1-(4-fluorophenyl)ethanamine;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 160569117) is (1S)-1-(4-fluorophenyl)ethanamine;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid.

What is the SMILES notation for (1S)-1-(4-fluorophenyl)ethanamine;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?

The canonical SMILES for (1S)-1-(4-fluorophenyl)ethanamine;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid is C=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)O)nc2ncnn12.C[C@H](N)c1ccc(F)cc1.

What is the InChIKey of (1S)-1-(4-fluorophenyl)ethanamine;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?

The InChIKey is RAHZOALZMWQMPF-AXWDJKSVSA-N. The full InChI is InChI=1S/C21H19N5O5.C8H10FN/c1-3-8-31-20(30)13-4-5-14-12(11(13)2)6-7-15(14)24-18(27)17-9-16(19(28)29)25-21-22-10-23-26(17)21;1-6(10)7-2-4-8(9)5-3-7/h3-5,9-10,15H,1,6-8H2,2H3,(H,24,27)(H,28,29);2-6H,10H2,1H3/t15-;6-/m00/s1.

What are the key properties of (1S)-1-(4-fluorophenyl)ethanamine;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?

(1S)-1-(4-fluorophenyl)ethanamine;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 560.59 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(4-fluorophenyl)ethanamine;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 160569117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).