ethyl 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazo[4,5-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid

C30H34F3N5O7S — CID 69231349

About ethyl 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazo[4,5-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid

ethyl 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazo[4,5-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 69231349) has the molecular formula C30H34F3N5O7S and a molecular weight of 665.69 g/mol. Its IUPAC name is ethyl 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazo[4,5-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: ethyl 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazo[4,5-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 69231349
• Molecular Formula: C30H34F3N5O7S
• Molecular Weight: 665.69 g/mol
• Exact Mass: 665.21
• IUPAC Name: ethyl 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazo[4,5-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: CCOC(=O)c1ccc2c(ncn2CCC(C)(C)NCC(O)c2cccc(NS(=O)(=O)c3ccccc3)c2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H33N5O5S.C2HF3O2/c1-4-38-27(35)23-13-14-24-26(31-23)29-19-33(24)16-15-28(2,3)30-18-25(34)20-9-8-10-21(17-20)32-39(36,37)22-11-6-5-7-12-22;3-2(4,5)1(6)7/h5-14,17,19,25,30,32,34H,4,15-16,18H2,1-3H3;(H,6,7)
• InChIKey: XUOOOCHHPLNNCY-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 172.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.69
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazo[4,5-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of ethyl 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazo[4,5-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid (CID 69231349) is ethyl 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazo[4,5-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for ethyl 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazo[4,5-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for ethyl 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazo[4,5-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)c1ccc2c(ncn2CCC(C)(C)NCC(O)c2cccc(NS(=O)(=O)c3ccccc3)c2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of ethyl 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazo[4,5-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is XUOOOCHHPLNNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O5S.C2HF3O2/c1-4-38-27(35)23-13-14-24-26(31-23)29-19-33(24)16-15-28(2,3)30-18-25(34)20-9-8-10-21(17-20)32-39(36,37)22-11-6-5-7-12-22;3-2(4,5)1(6)7/h5-14,17,19,25,30,32,34H,4,15-16,18H2,1-3H3;(H,6,7).

What are the key properties of ethyl 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazo[4,5-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid?

ethyl 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazo[4,5-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 665.69 g/mol, XLogP of 4.53, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazo[4,5-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69231349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).