(2S)-1-[(3S,4S)-4-[3-[3-[4-(1,1-difluoroethyl)phenyl]prop-2-ynoxy]-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxypropan-1-one

C28H33F2NO5 — CID 142074432

About (2S)-1-[(3S,4S)-4-[3-[3-[4-(1,1-difluoroethyl)phenyl]prop-2-ynoxy]-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxypropan-1-one

(2S)-1-[(3S,4S)-4-[3-[3-[4-(1,1-difluoroethyl)phenyl]prop-2-ynoxy]-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxypropan-1-one (PubChem CID 142074432) has the molecular formula C28H33F2NO5 and a molecular weight of 501.57 g/mol. Its IUPAC name is (2S)-1-[(3S,4S)-4-[3-[3-[4-(1,1-difluoroethyl)phenyl]prop-2-ynoxy]-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxypropan-1-one.

Molecular Properties

• Compound Name: (2S)-1-[(3S,4S)-4-[3-[3-[4-(1,1-difluoroethyl)phenyl]prop-2-ynoxy]-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxypropan-1-one
• PubChem CID: 142074432
• Molecular Formula: C28H33F2NO5
• Molecular Weight: 501.57 g/mol
• Exact Mass: 501.23
• IUPAC Name: (2S)-1-[(3S,4S)-4-[3-[3-[4-(1,1-difluoroethyl)phenyl]prop-2-ynoxy]-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxypropan-1-one
• SMILES: COc1ccc([C@@H]2CN(C(=O)[C@H](C)O)C[C@@]2(C)[C@@H](C)O)cc1OCC#Cc1ccc(C(C)(F)F)cc1
• InChI: InChI=1S/C28H33F2NO5/c1-18(32)26(34)31-16-23(27(3,17-31)19(2)33)21-10-13-24(35-5)25(15-21)36-14-6-7-20-8-11-22(12-9-20)28(4,29)30/h8-13,15,18-19,23,32-33H,14,16-17H2,1-5H3/t18-,19+,23-,27-/m0/s1
• InChIKey: GZSXUVCGNIMHHD-DQRRLNMJSA-N
• XLogP: 3.93
• TPSA: 79.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.57
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S,4S)-4-[3-[3-[4-(1,1-difluoroethyl)phenyl]prop-2-ynoxy]-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxypropan-1-one?

The IUPAC name of (2S)-1-[(3S,4S)-4-[3-[3-[4-(1,1-difluoroethyl)phenyl]prop-2-ynoxy]-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxypropan-1-one (CID 142074432) is (2S)-1-[(3S,4S)-4-[3-[3-[4-(1,1-difluoroethyl)phenyl]prop-2-ynoxy]-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxypropan-1-one.

What is the SMILES notation for (2S)-1-[(3S,4S)-4-[3-[3-[4-(1,1-difluoroethyl)phenyl]prop-2-ynoxy]-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxypropan-1-one?

The canonical SMILES for (2S)-1-[(3S,4S)-4-[3-[3-[4-(1,1-difluoroethyl)phenyl]prop-2-ynoxy]-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxypropan-1-one is COc1ccc([C@@H]2CN(C(=O)[C@H](C)O)C[C@@]2(C)[C@@H](C)O)cc1OCC#Cc1ccc(C(C)(F)F)cc1.

What is the InChIKey of (2S)-1-[(3S,4S)-4-[3-[3-[4-(1,1-difluoroethyl)phenyl]prop-2-ynoxy]-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxypropan-1-one?

The InChIKey is GZSXUVCGNIMHHD-DQRRLNMJSA-N. The full InChI is InChI=1S/C28H33F2NO5/c1-18(32)26(34)31-16-23(27(3,17-31)19(2)33)21-10-13-24(35-5)25(15-21)36-14-6-7-20-8-11-22(12-9-20)28(4,29)30/h8-13,15,18-19,23,32-33H,14,16-17H2,1-5H3/t18-,19+,23-,27-/m0/s1.

What are the key properties of (2S)-1-[(3S,4S)-4-[3-[3-[4-(1,1-difluoroethyl)phenyl]prop-2-ynoxy]-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxypropan-1-one?

(2S)-1-[(3S,4S)-4-[3-[3-[4-(1,1-difluoroethyl)phenyl]prop-2-ynoxy]-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxypropan-1-one has a molecular weight of 501.57 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(3S,4S)-4-[3-[3-[4-(1,1-difluoroethyl)phenyl]prop-2-ynoxy]-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 142074432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).