N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxypropyl)-3,5-dimethoxybenzamide

C29H31F4N3O6 — CID 122503173

About N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxypropyl)-3,5-dimethoxybenzamide

N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxypropyl)-3,5-dimethoxybenzamide (PubChem CID 122503173) has the molecular formula C29H31F4N3O6 and a molecular weight of 593.57 g/mol. Its IUPAC name is N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxypropyl)-3,5-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxypropyl)-3,5-dimethoxybenzamide
• PubChem CID: 122503173
• Molecular Formula: C29H31F4N3O6
• Molecular Weight: 593.57 g/mol
• Exact Mass: 593.21
• IUPAC Name: N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxypropyl)-3,5-dimethoxybenzamide
• SMILES: COc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(C)N)C(F)(F)F)cc(OC)c1CCCO
• InChI: InChI=1S/C29H31F4N3O6/c1-27(34)15-42-25-20(27)13-23(36-24(25)16-6-8-18(30)9-7-16)28(39,29(31,32)33)14-35-26(38)17-11-21(40-2)19(5-4-10-37)22(12-17)41-3/h6-9,11-13,37,39H,4-5,10,14-15,34H2,1-3H3,(H,35,38)
• InChIKey: RKXTYCMZYJVGIZ-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 136.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.57
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxypropyl)-3,5-dimethoxybenzamide?

The IUPAC name of N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxypropyl)-3,5-dimethoxybenzamide (CID 122503173) is N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxypropyl)-3,5-dimethoxybenzamide.

What is the SMILES notation for N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxypropyl)-3,5-dimethoxybenzamide?

The canonical SMILES for N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxypropyl)-3,5-dimethoxybenzamide is COc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(C)N)C(F)(F)F)cc(OC)c1CCCO.

What is the InChIKey of N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxypropyl)-3,5-dimethoxybenzamide?

The InChIKey is RKXTYCMZYJVGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N3O6/c1-27(34)15-42-25-20(27)13-23(36-24(25)16-6-8-18(30)9-7-16)28(39,29(31,32)33)14-35-26(38)17-11-21(40-2)19(5-4-10-37)22(12-17)41-3/h6-9,11-13,37,39H,4-5,10,14-15,34H2,1-3H3,(H,35,38).

What are the key properties of N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxypropyl)-3,5-dimethoxybenzamide?

N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxypropyl)-3,5-dimethoxybenzamide has a molecular weight of 593.57 g/mol, XLogP of 3.58, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxypropyl)-3,5-dimethoxybenzamide is sourced from PubChem (CID 122503173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).