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

C23H30FN5O3 — CID 86303368

IUPACN-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4CCC(C)(O)C4)c3F)C2)cc1
InChIInChI=1S/C23H30FN5O3/c1-15(27-16(2)30)17-4-6-18(7-5-17)32-19-8-10-28(12-19)21-20(24)22(26-14-25-21)29-11-9-23(3,31)13-29/h4-7,14-15,19,31H,8-13H2,1-3H3,(H,27,30)/t15-,19+,23?/m0/s1
InChIKeyMSWOXBZMRWHRBE-OKHNCJQGSA-N
MW443.52 g/mol
LogP2.43
Rot. Bonds6

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

N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 86303368) has the molecular formula C23H30FN5O3 and a molecular weight of 443.52 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID86303368
Molecular FormulaC23H30FN5O3
Molecular Weight443.52 g/mol
Exact Mass443.23
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4CCC(C)(O)C4)c3F)C2)cc1
InChIInChI=1S/C23H30FN5O3/c1-15(27-16(2)30)17-4-6-18(7-5-17)32-19-8-10-28(12-19)21-20(24)22(26-14-25-21)29-11-9-23(3,31)13-29/h4-7,14-15,19,31H,8-13H2,1-3H3,(H,27,30)/t15-,19+,23?/m0/s1
InChIKeyMSWOXBZMRWHRBE-OKHNCJQGSA-N
XLogP2.43
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3-hydroxy-3-methylpyrrolidin-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-hydroxy-3-methylpyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 86303368) is N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3-hydroxy-3-methylpyrrolidin-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-hydroxy-3-methylpyrrolidin-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-hydroxy-3-methylpyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4CCC(C)(O)C4)c3F)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is MSWOXBZMRWHRBE-OKHNCJQGSA-N. The full InChI is InChI=1S/C23H30FN5O3/c1-15(27-16(2)30)17-4-6-18(7-5-17)32-19-8-10-28(12-19)21-20(24)22(26-14-25-21)29-11-9-23(3,31)13-29/h4-7,14-15,19,31H,8-13H2,1-3H3,(H,27,30)/t15-,19+,23?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 443.52 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 86303368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).