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

C28H26ClF4N3O5 — CID 166667153

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

N-[2-[(3R)-3-amino-7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide (PubChem CID 166667153) has the molecular formula C28H26ClF4N3O5 and a molecular weight of 595.98 g/mol. Its IUPAC name is N-[2-[(3R)-3-amino-7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[(3R)-3-amino-7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
• PubChem CID: 166667153
• Molecular Formula: C28H26ClF4N3O5
• Molecular Weight: 595.98 g/mol
• Exact Mass: 595.15
• IUPAC Name: N-[2-[(3R)-3-amino-7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NCC(C)(O)c2cc3c(c(-c4ccc(F)c(Cl)c4)n2)OC[C@@]3(N)C(F)(F)F)ccc1OC1CC1
• InChI: InChI=1S/C28H26ClF4N3O5/c1-26(38,12-35-25(37)15-4-8-20(21(10-15)39-2)41-16-5-6-16)22-11-17-24(40-13-27(17,34)28(31,32)33)23(36-22)14-3-7-19(30)18(29)9-14/h3-4,7-11,16,38H,5-6,12-13,34H2,1-2H3,(H,35,37)/t26?,27-/m0/s1
• InChIKey: HANVWDVBQNRFJX-GEVKEYJPSA-N
• XLogP: 4.84
• TPSA: 115.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.98
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-[(3R)-3-amino-7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide (CID 166667153) is N-[2-[(3R)-3-amino-7-(3-chloro-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-[2-[(3R)-3-amino-7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide?

The canonical SMILES for N-[2-[(3R)-3-amino-7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide is COc1cc(C(=O)NCC(C)(O)c2cc3c(c(-c4ccc(F)c(Cl)c4)n2)OC[C@@]3(N)C(F)(F)F)ccc1OC1CC1.

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

The InChIKey is HANVWDVBQNRFJX-GEVKEYJPSA-N. The full InChI is InChI=1S/C28H26ClF4N3O5/c1-26(38,12-35-25(37)15-4-8-20(21(10-15)39-2)41-16-5-6-16)22-11-17-24(40-13-27(17,34)28(31,32)33)23(36-22)14-3-7-19(30)18(29)9-14/h3-4,7-11,16,38H,5-6,12-13,34H2,1-2H3,(H,35,37)/t26?,27-/m0/s1.

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

N-[2-[(3R)-3-amino-7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide has a molecular weight of 595.98 g/mol, XLogP of 4.84, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3R)-3-amino-7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide is sourced from PubChem (CID 166667153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).