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

C30H33FN2O6 — CID 157257922

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

(4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxy-5-methoxypentan-1-one (PubChem CID 157257922) has the molecular formula C30H33FN2O6 and a molecular weight of 536.60 g/mol. Its IUPAC name is (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxy-5-methoxypentan-1-one.

Molecular Properties

• Compound Name: (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxy-5-methoxypentan-1-one
• PubChem CID: 157257922
• Molecular Formula: C30H33FN2O6
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.23
• IUPAC Name: (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxy-5-methoxypentan-1-one
• SMILES: COC[C@](O)(CCC(=O)c1ccc(OC2CC2)c(OC)c1)c1cc2c(c(-c3ccc(F)cc3)n1)OC[C@]2(C)N
• InChI: InChI=1S/C30H33FN2O6/c1-29(32)16-38-28-22(29)15-26(33-27(28)18-4-7-20(31)8-5-18)30(35,17-36-2)13-12-23(34)19-6-11-24(25(14-19)37-3)39-21-9-10-21/h4-8,11,14-15,21,35H,9-10,12-13,16-17,32H2,1-3H3/t29-,30+/m0/s1
• InChIKey: AXCLHPGBMJSORE-XZWHSSHBSA-N
• XLogP: 4.50
• TPSA: 113.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxy-5-methoxypentan-1-one (CID 157257922) is (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxy-5-methoxypentan-1-one.

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

The canonical SMILES for (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxy-5-methoxypentan-1-one is COC[C@](O)(CCC(=O)c1ccc(OC2CC2)c(OC)c1)c1cc2c(c(-c3ccc(F)cc3)n1)OC[C@]2(C)N.

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

The InChIKey is AXCLHPGBMJSORE-XZWHSSHBSA-N. The full InChI is InChI=1S/C30H33FN2O6/c1-29(32)16-38-28-22(29)15-26(33-27(28)18-4-7-20(31)8-5-18)30(35,17-36-2)13-12-23(34)19-6-11-24(25(14-19)37-3)39-21-9-10-21/h4-8,11,14-15,21,35H,9-10,12-13,16-17,32H2,1-3H3/t29-,30+/m0/s1.

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

(4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxy-5-methoxypentan-1-one has a molecular weight of 536.60 g/mol, XLogP of 4.50, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxy-5-methoxypentan-1-one is sourced from PubChem (CID 157257922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).