ARBPSOPOTJPPIK-COGGHXTRSA-N

C₃₀H₃₁F₄N₃O₆ — CID 122503162

About ARBPSOPOTJPPIK-COGGHXTRSA-N

ARBPSOPOTJPPIK-COGGHXTRSA-N (PubChem CID 122503162) has the molecular formula C₃₀H₃₁F₄N₃O₆ and a molecular weight of 605.59 g/mol. Its IUPAC name is N-[(2R)-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: ARBPSOPOTJPPIK-COGGHXTRSA-N
• PubChem CID: 122503162
• Molecular Formula: C₃₀H₃₁F₄N₃O₆
• Molecular Weight: 605.59 g/mol
• Exact Mass: 605.21
• IUPAC Name: N-[(2R)-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)NC[C@@](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-COGGHXTRSA-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 ARBPSOPOTJPPIK-COGGHXTRSA-N?

The IUPAC name of ARBPSOPOTJPPIK-COGGHXTRSA-N (CID 122503162) is N-[(2R)-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 ARBPSOPOTJPPIK-COGGHXTRSA-N?

The canonical SMILES for ARBPSOPOTJPPIK-COGGHXTRSA-N is COc1cc(C(=O)NC[C@@](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 ARBPSOPOTJPPIK-COGGHXTRSA-N?

The InChIKey is ARBPSOPOTJPPIK-COGGHXTRSA-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 ARBPSOPOTJPPIK-COGGHXTRSA-N?

ARBPSOPOTJPPIK-COGGHXTRSA-N 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 ARBPSOPOTJPPIK-COGGHXTRSA-N is sourced from PubChem (CID 122503162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122503162 — identifiers, structure, computed properties (public domain)

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