N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(hydroxymethyl)benzamide

C28H27F4N3O5 — CID 122503060

About N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(hydroxymethyl)benzamide

N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(hydroxymethyl)benzamide (PubChem CID 122503060) has the molecular formula C28H27F4N3O5 and a molecular weight of 561.53 g/mol. Its IUPAC name is N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(hydroxymethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(hydroxymethyl)benzamide
• PubChem CID: 122503060
• Molecular Formula: C28H27F4N3O5
• Molecular Weight: 561.53 g/mol
• Exact Mass: 561.19
• IUPAC Name: N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(hydroxymethyl)benzamide
• SMILES: CC1(N)COc2c1cc(C(O)(CNC(=O)c1ccc(CO)c(OC3CC3)c1)C(F)(F)F)nc2-c1ccc(F)cc1
• InChI: InChI=1S/C28H27F4N3O5/c1-26(33)14-39-24-20(26)11-22(35-23(24)15-4-6-18(29)7-5-15)27(38,28(30,31)32)13-34-25(37)16-2-3-17(12-36)21(10-16)40-19-8-9-19/h2-7,10-11,19,36,38H,8-9,12-14,33H2,1H3,(H,34,37)
• InChIKey: HDTXZNNITBMWHS-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 126.93 Ų
• H-Bond Donors: 4
• 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	3.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(hydroxymethyl)benzamide?

The IUPAC name of N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(hydroxymethyl)benzamide (CID 122503060) is N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(hydroxymethyl)benzamide.

What is the SMILES notation for N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(hydroxymethyl)benzamide?

The canonical SMILES for N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(hydroxymethyl)benzamide is CC1(N)COc2c1cc(C(O)(CNC(=O)c1ccc(CO)c(OC3CC3)c1)C(F)(F)F)nc2-c1ccc(F)cc1.

What is the InChIKey of N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(hydroxymethyl)benzamide?

The InChIKey is HDTXZNNITBMWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N3O5/c1-26(33)14-39-24-20(26)11-22(35-23(24)15-4-6-18(29)7-5-15)27(38,28(30,31)32)13-34-25(37)16-2-3-17(12-36)21(10-16)40-19-8-9-19/h2-7,10-11,19,36,38H,8-9,12-14,33H2,1H3,(H,34,37).

What are the key properties of N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(hydroxymethyl)benzamide?

N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(hydroxymethyl)benzamide has a molecular weight of 561.53 g/mol, XLogP of 3.67, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(hydroxymethyl)benzamide is sourced from PubChem (CID 122503060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).