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

C30H31F4N3O6 — CID 122503025

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

N-[2-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide (PubChem CID 122503025) has the molecular formula C30H31F4N3O6 and a molecular weight of 605.59 g/mol. Its IUPAC name is N-[2-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide
• PubChem CID: 122503025
• Molecular Formula: C30H31F4N3O6
• Molecular Weight: 605.59 g/mol
• Exact Mass: 605.21
• IUPAC Name: N-[2-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(N)C2CC2)C(F)(F)F)ccc1OC[C@@H](C)O
• InChI: InChI=1S/C30H31F4N3O6/c1-16(38)13-42-22-10-5-18(11-23(22)41-2)27(39)36-14-29(40,30(32,33)34)24-12-21-26(43-15-28(21,35)19-6-7-19)25(37-24)17-3-8-20(31)9-4-17/h3-5,8-12,16,19,38,40H,6-7,13-15,35H2,1-2H3,(H,36,39)/t16-,28+,29?/m1/s1
• InChIKey: ARBPSOPOTJPPIK-KLCYBYDCSA-N
• XLogP: 3.79
• TPSA: 136.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.59
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide (CID 122503025) is N-[2-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide.

What is the SMILES notation for N-[2-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide?

The canonical SMILES for N-[2-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide is COc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(N)C2CC2)C(F)(F)F)ccc1OC[C@@H](C)O.

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

The InChIKey is ARBPSOPOTJPPIK-KLCYBYDCSA-N. The full InChI is InChI=1S/C30H31F4N3O6/c1-16(38)13-42-22-10-5-18(11-23(22)41-2)27(39)36-14-29(40,30(32,33)34)24-12-21-26(43-15-28(21,35)19-6-7-19)25(37-24)17-3-8-20(31)9-4-17/h3-5,8-12,16,19,38,40H,6-7,13-15,35H2,1-2H3,(H,36,39)/t16-,28+,29?/m1/s1.

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

N-[2-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide has a molecular weight of 605.59 g/mol, XLogP of 3.79, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide is sourced from PubChem (CID 122503025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).