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

C22H28FN5O2 — CID 86303367

IUPACN-[(1S)-1-[4-[(3R)-1-(5-fluoro-6-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4CCCC4)c3F)C2)cc1
InChIInChI=1S/C22H28FN5O2/c1-15(26-16(2)29)17-5-7-18(8-6-17)30-19-9-12-28(13-19)22-20(23)21(24-14-25-22)27-10-3-4-11-27/h5-8,14-15,19H,3-4,9-13H2,1-2H3,(H,26,29)/t15-,19+/m0/s1
InChIKeyLIVYSVHOSKGBLC-HNAYVOBHSA-N
MW413.50 g/mol
LogP3.07
Rot. Bonds6

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

N-[(1S)-1-[4-[(3R)-1-(5-fluoro-6-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 86303367) has the molecular formula C22H28FN5O2 and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-(5-fluoro-6-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-(5-fluoro-6-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID86303367
Molecular FormulaC22H28FN5O2
Molecular Weight413.50 g/mol
Exact Mass413.22
IUPAC NameN-[(1S)-1-[4-[(3R)-1-(5-fluoro-6-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4CCCC4)c3F)C2)cc1
InChIInChI=1S/C22H28FN5O2/c1-15(26-16(2)29)17-5-7-18(8-6-17)30-19-9-12-28(13-19)22-20(23)21(24-14-25-22)27-10-3-4-11-27/h5-8,14-15,19H,3-4,9-13H2,1-2H3,(H,26,29)/t15-,19+/m0/s1
InChIKeyLIVYSVHOSKGBLC-HNAYVOBHSA-N
XLogP3.07
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-(5-fluoro-6-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-(5-fluoro-6-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 86303367) is N-[(1S)-1-[4-[(3R)-1-(5-fluoro-6-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-(5-fluoro-6-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-(5-fluoro-6-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4CCCC4)c3F)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-(5-fluoro-6-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is LIVYSVHOSKGBLC-HNAYVOBHSA-N. The full InChI is InChI=1S/C22H28FN5O2/c1-15(26-16(2)29)17-5-7-18(8-6-17)30-19-9-12-28(13-19)22-20(23)21(24-14-25-22)27-10-3-4-11-27/h5-8,14-15,19H,3-4,9-13H2,1-2H3,(H,26,29)/t15-,19+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-(5-fluoro-6-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-(5-fluoro-6-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 413.50 g/mol, XLogP of 3.07, 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-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 86303367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).