N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

About N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91825223) has the molecular formula C22H24F5N5O2 and a molecular weight of 485.46 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound Name	N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID	91825223
Molecular Formula	C22H24F5N5O2
Molecular Weight	485.46 g/mol
Exact Mass	485.19
IUPAC Name	N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILES	CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4CC(F)(F)C(F)(F)C4)c3F)C2)cc1
InChI	InChI=1S/C22H24F5N5O2/c1-13(30-14(2)33)15-3-5-16(6-4-15)34-17-7-8-31(9-17)19-18(23)20(29-12-28-19)32-10-21(24,25)22(26,27)11-32/h3-6,12-13,17H,7-11H2,1-2H3,(H,30,33)/t13-,17+/m0/s1
InChIKey	XUYDKSPSNYBZLL-SUMWQHHRSA-N
XLogP	3.56
TPSA	70.59 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.46
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91825223) is N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4CC(F)(F)C(F)(F)C4)c3F)C2)cc1.

What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The InChIKey is XUYDKSPSNYBZLL-SUMWQHHRSA-N. The full InChI is InChI=1S/C22H24F5N5O2/c1-13(30-14(2)33)15-3-5-16(6-4-15)34-17-7-8-31(9-17)19-18(23)20(29-12-28-19)32-10-21(24,25)22(26,27)11-32/h3-6,12-13,17H,7-11H2,1-2H3,(H,30,33)/t13-,17+/m0/s1.

What are the key properties of N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 485.46 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91825223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).