N-[(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 165436682

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

N-[(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 165436682) has the molecular formula C28H27F4N3O5 and a molecular weight of 561.53 g/mol. Its IUPAC name is N-[(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: N-[(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: 165436682
• Molecular Formula: C28H27F4N3O5
• Molecular Weight: 561.53 g/mol
• Exact Mass: 561.19
• IUPAC Name: N-[(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: COc1cc(C(=O)NC[C@](C)(O)c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(N)C(F)(F)F)ccc1OC1CC1
• InChI: InChI=1S/C28H27F4N3O5/c1-26(37,13-34-25(36)16-5-10-20(21(11-16)38-2)40-18-8-9-18)22-12-19-24(39-14-27(19,33)28(30,31)32)23(35-22)15-3-6-17(29)7-4-15/h3-7,10-12,18,37H,8-9,13-14,33H2,1-2H3,(H,34,36)/t26-,27-/m0/s1
• InChIKey: QUVJGAAHKKALIG-SVBPBHIXSA-N
• XLogP: 4.18
• TPSA: 115.93 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	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(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 N-[(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 165436682) is N-[(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 N-[(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 N-[(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 COc1cc(C(=O)NC[C@](C)(O)c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(N)C(F)(F)F)ccc1OC1CC1.

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

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

N-[(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 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(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 165436682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).