3-(3-aminopropyl)-5-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid

C24H21F3N6O4S — CID 58172027

About 3-(3-aminopropyl)-5-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid

3-(3-aminopropyl)-5-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid (PubChem CID 58172027) has the molecular formula C24H21F3N6O4S and a molecular weight of 546.53 g/mol. Its IUPAC name is 3-(3-aminopropyl)-5-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(3-aminopropyl)-5-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
• PubChem CID: 58172027
• Molecular Formula: C24H21F3N6O4S
• Molecular Weight: 546.53 g/mol
• Exact Mass: 546.13
• IUPAC Name: 3-(3-aminopropyl)-5-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
• SMILES: NCCCc1c(C(=O)O)[nH]c2ccc(C(=O)Nc3nc(C(=O)NCc4ccc(C(F)(F)F)nc4)cs3)cc12
• InChI: InChI=1S/C24H21F3N6O4S/c25-24(26,27)18-6-3-12(9-29-18)10-30-21(35)17-11-38-23(32-17)33-20(34)13-4-5-16-15(8-13)14(2-1-7-28)19(31-16)22(36)37/h3-6,8-9,11,31H,1-2,7,10,28H2,(H,30,35)(H,36,37)(H,32,33,34)
• InChIKey: XRAADNXCQKLIKV-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 163.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.53
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-5-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?

The IUPAC name of 3-(3-aminopropyl)-5-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid (CID 58172027) is 3-(3-aminopropyl)-5-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid.

What is the SMILES notation for 3-(3-aminopropyl)-5-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?

The canonical SMILES for 3-(3-aminopropyl)-5-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid is NCCCc1c(C(=O)O)[nH]c2ccc(C(=O)Nc3nc(C(=O)NCc4ccc(C(F)(F)F)nc4)cs3)cc12.

What is the InChIKey of 3-(3-aminopropyl)-5-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?

The InChIKey is XRAADNXCQKLIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O4S/c25-24(26,27)18-6-3-12(9-29-18)10-30-21(35)17-11-38-23(32-17)33-20(34)13-4-5-16-15(8-13)14(2-1-7-28)19(31-16)22(36)37/h3-6,8-9,11,31H,1-2,7,10,28H2,(H,30,35)(H,36,37)(H,32,33,34).

What are the key properties of 3-(3-aminopropyl)-5-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?

3-(3-aminopropyl)-5-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid has a molecular weight of 546.53 g/mol, XLogP of 3.81, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-aminopropyl)-5-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 58172027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).