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

C27H27F4N3O2 — CID 143686684

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

ethane;ethyl 3-(2-fluoro-4-methylanilino)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylate (PubChem CID 143686684) has the molecular formula C27H27F4N3O2 and a molecular weight of 501.52 g/mol. Its IUPAC name is ethane;ethyl 3-(2-fluoro-4-methylanilino)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: ethane;ethyl 3-(2-fluoro-4-methylanilino)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylate
• PubChem CID: 143686684
• Molecular Formula: C27H27F4N3O2
• Molecular Weight: 501.52 g/mol
• Exact Mass: 501.20
• IUPAC Name: ethane;ethyl 3-(2-fluoro-4-methylanilino)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylate
• SMILES: CC.CCOC(=O)c1c(Nc2ccc(C)cc2F)c2cnccc2n1Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C25H21F4N3O2.C2H6/c1-3-34-24(33)23-22(31-20-9-4-15(2)12-19(20)26)18-13-30-11-10-21(18)32(23)14-16-5-7-17(8-6-16)25(27,28)29;1-2/h4-13,31H,3,14H2,1-2H3;1-2H3
• InChIKey: JXZHIVDTXCUWKI-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.52
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethane;ethyl 3-(2-fluoro-4-methylanilino)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylate (CID 143686684) is ethane;ethyl 3-(2-fluoro-4-methylanilino)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylate.

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

The canonical SMILES for ethane;ethyl 3-(2-fluoro-4-methylanilino)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylate is CC.CCOC(=O)c1c(Nc2ccc(C)cc2F)c2cnccc2n1Cc1ccc(C(F)(F)F)cc1.

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

The InChIKey is JXZHIVDTXCUWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N3O2.C2H6/c1-3-34-24(33)23-22(31-20-9-4-15(2)12-19(20)26)18-13-30-11-10-21(18)32(23)14-16-5-7-17(8-6-16)25(27,28)29;1-2/h4-13,31H,3,14H2,1-2H3;1-2H3.

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

ethane;ethyl 3-(2-fluoro-4-methylanilino)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylate has a molecular weight of 501.52 g/mol, XLogP of 7.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;ethyl 3-(2-fluoro-4-methylanilino)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylate is sourced from PubChem (CID 143686684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).