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

C22H27FN4O2 — CID 91825309

IUPACN-[(1S)-1-[4-[(3R)-1-(6-cyclobutyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(C4CCC4)c3F)C2)cc1
InChIInChI=1S/C22H27FN4O2/c1-14(26-15(2)28)16-6-8-18(9-7-16)29-19-10-11-27(12-19)22-20(23)21(24-13-25-22)17-4-3-5-17/h6-9,13-14,17,19H,3-5,10-12H2,1-2H3,(H,26,28)/t14-,19+/m0/s1
InChIKeyFLONNOYXQMJZIO-IFXJQAMLSA-N
MW398.48 g/mol
LogP3.74
Rot. Bonds6

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

N-[(1S)-1-[4-[(3R)-1-(6-cyclobutyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91825309) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-(6-cyclobutyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-(6-cyclobutyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91825309
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC NameN-[(1S)-1-[4-[(3R)-1-(6-cyclobutyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(C4CCC4)c3F)C2)cc1
InChIInChI=1S/C22H27FN4O2/c1-14(26-15(2)28)16-6-8-18(9-7-16)29-19-10-11-27(12-19)22-20(23)21(24-13-25-22)17-4-3-5-17/h6-9,13-14,17,19H,3-5,10-12H2,1-2H3,(H,26,28)/t14-,19+/m0/s1
InChIKeyFLONNOYXQMJZIO-IFXJQAMLSA-N
XLogP3.74
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-(6-cyclobutyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-(6-cyclobutyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91825309) is N-[(1S)-1-[4-[(3R)-1-(6-cyclobutyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-(6-cyclobutyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-(6-cyclobutyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(C4CCC4)c3F)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-(6-cyclobutyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is FLONNOYXQMJZIO-IFXJQAMLSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-14(26-15(2)28)16-6-8-18(9-7-16)29-19-10-11-27(12-19)22-20(23)21(24-13-25-22)17-4-3-5-17/h6-9,13-14,17,19H,3-5,10-12H2,1-2H3,(H,26,28)/t14-,19+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-(6-cyclobutyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-(6-cyclobutyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 398.48 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-(6-cyclobutyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91825309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).