1-[1-(2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone;molecular hydrogen

C29H34N2O5S — CID 160675171

About 1-[1-(2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone;molecular hydrogen

1-[1-(2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone;molecular hydrogen (PubChem CID 160675171) has the molecular formula C29H34N2O5S and a molecular weight of 522.67 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[1-(2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone;molecular hydrogen
• PubChem CID: 160675171
• Molecular Formula: C29H34N2O5S
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.22
• IUPAC Name: 1-[1-(2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone;molecular hydrogen
• SMILES: O=C(Cc1cccc(-c2ccc(S(=O)(=O)N3CCC[C@@H]3CO)cc2)n1)C1(c2ccc3c(c2)CCO3)CC1.[H][H].[H][H]
• InChI: InChI=1S/C29H30N2O5S.2H2/c32-19-24-4-2-15-31(24)37(34,35)25-9-6-20(7-10-25)26-5-1-3-23(30-26)18-28(33)29(13-14-29)22-8-11-27-21(17-22)12-16-36-27;;/h1,3,5-11,17,24,32H,2,4,12-16,18-19H2;2*1H/t24-;;/m1../s1
• InChIKey: RNLAEHBYFFIVFO-PPLJNSMQSA-N
• XLogP: 4.16
• TPSA: 96.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone;molecular hydrogen?

The IUPAC name of 1-[1-(2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone;molecular hydrogen (CID 160675171) is 1-[1-(2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone;molecular hydrogen.

What is the SMILES notation for 1-[1-(2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone;molecular hydrogen?

The canonical SMILES for 1-[1-(2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone;molecular hydrogen is O=C(Cc1cccc(-c2ccc(S(=O)(=O)N3CCC[C@@H]3CO)cc2)n1)C1(c2ccc3c(c2)CCO3)CC1.[H][H].[H][H].

What is the InChIKey of 1-[1-(2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone;molecular hydrogen?

The InChIKey is RNLAEHBYFFIVFO-PPLJNSMQSA-N. The full InChI is InChI=1S/C29H30N2O5S.2H2/c32-19-24-4-2-15-31(24)37(34,35)25-9-6-20(7-10-25)26-5-1-3-23(30-26)18-28(33)29(13-14-29)22-8-11-27-21(17-22)12-16-36-27;;/h1,3,5-11,17,24,32H,2,4,12-16,18-19H2;2*1H/t24-;;/m1../s1.

What are the key properties of 1-[1-(2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone;molecular hydrogen?

1-[1-(2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone;molecular hydrogen has a molecular weight of 522.67 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone;molecular hydrogen is sourced from PubChem (CID 160675171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).