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

C27H25F4N3O5 — CID 156809879

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

N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide (PubChem CID 156809879) has the molecular formula C27H25F4N3O5 and a molecular weight of 547.51 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-hydroxyethyl]-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-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide
• PubChem CID: 156809879
• Molecular Formula: C27H25F4N3O5
• Molecular Weight: 547.51 g/mol
• Exact Mass: 547.17
• IUPAC Name: N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NC[C@H](O)c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(N)C(F)(F)F)ccc1OC1CC1
• InChI: InChI=1S/C27H25F4N3O5/c1-37-22-10-15(4-9-21(22)39-17-7-8-17)25(36)33-12-20(35)19-11-18-24(38-13-26(18,32)27(29,30)31)23(34-19)14-2-5-16(28)6-3-14/h2-6,9-11,17,20,35H,7-8,12-13,32H2,1H3,(H,33,36)/t20-,26-/m0/s1
• InChIKey: VHEQTCZDGDEHRO-FNZWTVRRSA-N
• XLogP: 4.01
• TPSA: 115.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.51
LogP ≤ 5	4.01
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-hydroxyethyl]-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-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide (CID 156809879) is N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-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-hydroxyethyl]-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-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide is COc1cc(C(=O)NC[C@H](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-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide?

The InChIKey is VHEQTCZDGDEHRO-FNZWTVRRSA-N. The full InChI is InChI=1S/C27H25F4N3O5/c1-37-22-10-15(4-9-21(22)39-17-7-8-17)25(36)33-12-20(35)19-11-18-24(38-13-26(18,32)27(29,30)31)23(34-19)14-2-5-16(28)6-3-14/h2-6,9-11,17,20,35H,7-8,12-13,32H2,1H3,(H,33,36)/t20-,26-/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-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide?

N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide has a molecular weight of 547.51 g/mol, XLogP of 4.01, 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-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide is sourced from PubChem (CID 156809879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).