ethane;3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxamide

C27H28F4N4O3 — CID 143686691

About ethane;3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxamide

ethane;3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxamide (PubChem CID 143686691) has the molecular formula C27H28F4N4O3 and a molecular weight of 532.54 g/mol. Its IUPAC name is ethane;3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: ethane;3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxamide
• PubChem CID: 143686691
• Molecular Formula: C27H28F4N4O3
• Molecular Weight: 532.54 g/mol
• Exact Mass: 532.21
• IUPAC Name: ethane;3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxamide
• SMILES: CC.Cc1ccc(Nc2c(C(=O)NOCCO)n(Cc3cccc(C(F)(F)F)c3)c3ccncc23)c(F)c1
• InChI: InChI=1S/C25H22F4N4O3.C2H6/c1-15-5-6-20(19(26)11-15)31-22-18-13-30-8-7-21(18)33(23(22)24(35)32-36-10-9-34)14-16-3-2-4-17(12-16)25(27,28)29;1-2/h2-8,11-13,31,34H,9-10,14H2,1H3,(H,32,35);1-2H3
• InChIKey: QKMIGQINGKSBHM-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 88.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.54
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxamide?

The IUPAC name of ethane;3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxamide (CID 143686691) is ethane;3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxamide.

What is the SMILES notation for ethane;3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxamide?

The canonical SMILES for ethane;3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxamide is CC.Cc1ccc(Nc2c(C(=O)NOCCO)n(Cc3cccc(C(F)(F)F)c3)c3ccncc23)c(F)c1.

What is the InChIKey of ethane;3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxamide?

The InChIKey is QKMIGQINGKSBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N4O3.C2H6/c1-15-5-6-20(19(26)11-15)31-22-18-13-30-8-7-21(18)33(23(22)24(35)32-36-10-9-34)14-16-3-2-4-17(12-16)25(27,28)29;1-2/h2-8,11-13,31,34H,9-10,14H2,1H3,(H,32,35);1-2H3.

What are the key properties of ethane;3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxamide?

ethane;3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxamide has a molecular weight of 532.54 g/mol, XLogP of 5.97, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 143686691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).