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

C26H22F7N3O5 — CID 165436698

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

N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dimethoxybenzamide (PubChem CID 165436698) has the molecular formula C26H22F7N3O5 and a molecular weight of 589.46 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]-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dimethoxybenzamide
• PubChem CID: 165436698
• Molecular Formula: C26H22F7N3O5
• Molecular Weight: 589.46 g/mol
• Exact Mass: 589.14
• IUPAC Name: N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(N)C(F)(F)F)C(F)(F)F)cc1OC
• InChI: InChI=1S/C26H22F7N3O5/c1-39-17-8-5-14(9-18(17)40-2)22(37)35-11-24(38,26(31,32)33)19-10-16-21(41-12-23(16,34)25(28,29)30)20(36-19)13-3-6-15(27)7-4-13/h3-10,38H,11-12,34H2,1-2H3,(H,35,37)/t23-,24-/m0/s1
• InChIKey: ZFUDSKLKZPKXFL-ZEQRLZLVSA-N
• XLogP: 4.19
• TPSA: 115.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.46
LogP ≤ 5	4.19
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]-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dimethoxybenzamide?

The IUPAC name of N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dimethoxybenzamide (CID 165436698) is N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dimethoxybenzamide.

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]-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dimethoxybenzamide?

The canonical SMILES for N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(N)C(F)(F)F)C(F)(F)F)cc1OC.

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

The InChIKey is ZFUDSKLKZPKXFL-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H22F7N3O5/c1-39-17-8-5-14(9-18(17)40-2)22(37)35-11-24(38,26(31,32)33)19-10-16-21(41-12-23(16,34)25(28,29)30)20(36-19)13-3-6-15(27)7-4-13/h3-10,38H,11-12,34H2,1-2H3,(H,35,37)/t23-,24-/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]-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dimethoxybenzamide?

N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dimethoxybenzamide has a molecular weight of 589.46 g/mol, XLogP of 4.19, 7 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]-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 165436698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).