4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(3-cyclopropyloxy-4-methoxyphenyl)-4-hydroxypentan-1-one

C29H31FN2O5 — CID 159209169

About 4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(3-cyclopropyloxy-4-methoxyphenyl)-4-hydroxypentan-1-one

4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(3-cyclopropyloxy-4-methoxyphenyl)-4-hydroxypentan-1-one (PubChem CID 159209169) has the molecular formula C29H31FN2O5 and a molecular weight of 506.57 g/mol. Its IUPAC name is 4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(3-cyclopropyloxy-4-methoxyphenyl)-4-hydroxypentan-1-one.

Molecular Properties

• Compound Name: 4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(3-cyclopropyloxy-4-methoxyphenyl)-4-hydroxypentan-1-one
• PubChem CID: 159209169
• Molecular Formula: C29H31FN2O5
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.22
• IUPAC Name: 4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(3-cyclopropyloxy-4-methoxyphenyl)-4-hydroxypentan-1-one
• SMILES: COc1ccc(C(=O)CCC(C)(O)c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(C)N)cc1OC1CC1
• InChI: InChI=1S/C29H31FN2O5/c1-28(31)16-36-27-21(28)15-25(32-26(27)17-4-7-19(30)8-5-17)29(2,34)13-12-22(33)18-6-11-23(35-3)24(14-18)37-20-9-10-20/h4-8,11,14-15,20,34H,9-10,12-13,16,31H2,1-3H3
• InChIKey: KQGRLEXBPHDZCL-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 103.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(3-cyclopropyloxy-4-methoxyphenyl)-4-hydroxypentan-1-one?

The IUPAC name of 4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(3-cyclopropyloxy-4-methoxyphenyl)-4-hydroxypentan-1-one (CID 159209169) is 4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(3-cyclopropyloxy-4-methoxyphenyl)-4-hydroxypentan-1-one.

What is the SMILES notation for 4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(3-cyclopropyloxy-4-methoxyphenyl)-4-hydroxypentan-1-one?

The canonical SMILES for 4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(3-cyclopropyloxy-4-methoxyphenyl)-4-hydroxypentan-1-one is COc1ccc(C(=O)CCC(C)(O)c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(C)N)cc1OC1CC1.

What is the InChIKey of 4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(3-cyclopropyloxy-4-methoxyphenyl)-4-hydroxypentan-1-one?

The InChIKey is KQGRLEXBPHDZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O5/c1-28(31)16-36-27-21(28)15-25(32-26(27)17-4-7-19(30)8-5-17)29(2,34)13-12-22(33)18-6-11-23(35-3)24(14-18)37-20-9-10-20/h4-8,11,14-15,20,34H,9-10,12-13,16,31H2,1-3H3.

What are the key properties of 4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(3-cyclopropyloxy-4-methoxyphenyl)-4-hydroxypentan-1-one?

4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(3-cyclopropyloxy-4-methoxyphenyl)-4-hydroxypentan-1-one has a molecular weight of 506.57 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(3-cyclopropyloxy-4-methoxyphenyl)-4-hydroxypentan-1-one is sourced from PubChem (CID 159209169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).