2-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide

C28H27F4N3O5 — CID 162459445

About 2-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide

2-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide (PubChem CID 162459445) has the molecular formula C28H27F4N3O5 and a molecular weight of 561.53 g/mol. Its IUPAC name is 2-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide.

Molecular Properties

• Compound Name: 2-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
• PubChem CID: 162459445
• Molecular Formula: C28H27F4N3O5
• Molecular Weight: 561.53 g/mol
• Exact Mass: 561.19
• IUPAC Name: 2-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
• SMILES: COc1c(OC2CC2)ccc(C(N)=O)c1C[C@](C)(O)c1cc2c(c(-c3ccc(F)cc3)n1)OC[C@@]2(N)C(F)(F)F
• InChI: InChI=1S/C28H27F4N3O5/c1-26(37,12-18-17(25(33)36)9-10-20(23(18)38-2)40-16-7-8-16)21-11-19-24(39-13-27(19,34)28(30,31)32)22(35-21)14-3-5-15(29)6-4-14/h3-6,9-11,16,37H,7-8,12-13,34H2,1-2H3,(H2,33,36)/t26-,27-/m0/s1
• InChIKey: OHUAYOKRWMKBAL-SVBPBHIXSA-N
• XLogP: 4.10
• TPSA: 129.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.53
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide?

The IUPAC name of 2-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide (CID 162459445) is 2-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide.

What is the SMILES notation for 2-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide?

The canonical SMILES for 2-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide is COc1c(OC2CC2)ccc(C(N)=O)c1C[C@](C)(O)c1cc2c(c(-c3ccc(F)cc3)n1)OC[C@@]2(N)C(F)(F)F.

What is the InChIKey of 2-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide?

The InChIKey is OHUAYOKRWMKBAL-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H27F4N3O5/c1-26(37,12-18-17(25(33)36)9-10-20(23(18)38-2)40-16-7-8-16)21-11-19-24(39-13-27(19,34)28(30,31)32)22(35-21)14-3-5-15(29)6-4-14/h3-6,9-11,16,37H,7-8,12-13,34H2,1-2H3,(H2,33,36)/t26-,27-/m0/s1.

What are the key properties of 2-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide?

2-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide has a molecular weight of 561.53 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide is sourced from PubChem (CID 162459445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).