4-(2-hydroxyethylamino)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-methylpropyl]benzamide

C29H31F4N3O4 — CID 139332023

About 4-(2-hydroxyethylamino)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-methylpropyl]benzamide

4-(2-hydroxyethylamino)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-methylpropyl]benzamide (PubChem CID 139332023) has the molecular formula C29H31F4N3O4 and a molecular weight of 561.58 g/mol. Its IUPAC name is 4-(2-hydroxyethylamino)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-methylpropyl]benzamide.

Molecular Properties

• Compound Name: 4-(2-hydroxyethylamino)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-methylpropyl]benzamide
• PubChem CID: 139332023
• Molecular Formula: C29H31F4N3O4
• Molecular Weight: 561.58 g/mol
• Exact Mass: 561.23
• IUPAC Name: 4-(2-hydroxyethylamino)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-methylpropyl]benzamide
• SMILES: COc1cc(C(=O)NCC(C)(c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(C)C)C(F)(F)F)ccc1NCCO
• InChI: InChI=1S/C29H31F4N3O4/c1-27(2)16-40-25-20(27)14-23(36-24(25)17-5-8-19(30)9-6-17)28(3,29(31,32)33)15-35-26(38)18-7-10-21(34-11-12-37)22(13-18)39-4/h5-10,13-14,34,37H,11-12,15-16H2,1-4H3,(H,35,38)
• InChIKey: SRVFSBIJIRCXSS-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 92.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.58
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethylamino)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-methylpropyl]benzamide?

The IUPAC name of 4-(2-hydroxyethylamino)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-methylpropyl]benzamide (CID 139332023) is 4-(2-hydroxyethylamino)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-methylpropyl]benzamide.

What is the SMILES notation for 4-(2-hydroxyethylamino)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-methylpropyl]benzamide?

The canonical SMILES for 4-(2-hydroxyethylamino)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-methylpropyl]benzamide is COc1cc(C(=O)NCC(C)(c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(C)C)C(F)(F)F)ccc1NCCO.

What is the InChIKey of 4-(2-hydroxyethylamino)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-methylpropyl]benzamide?

The InChIKey is SRVFSBIJIRCXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N3O4/c1-27(2)16-40-25-20(27)14-23(36-24(25)17-5-8-19(30)9-6-17)28(3,29(31,32)33)15-35-26(38)18-7-10-21(34-11-12-37)22(13-18)39-4/h5-10,13-14,34,37H,11-12,15-16H2,1-4H3,(H,35,38).

What are the key properties of 4-(2-hydroxyethylamino)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-methylpropyl]benzamide?

4-(2-hydroxyethylamino)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-methylpropyl]benzamide has a molecular weight of 561.58 g/mol, XLogP of 5.22, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-hydroxyethylamino)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 139332023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).