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

C21H25FN4O2 — CID 91825311

IUPACN-[(1S)-1-[4-[(3R)-1-(6-cyclopropyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(C4CC4)c3F)C2)cc1
InChIInChI=1S/C21H25FN4O2/c1-13(25-14(2)27)15-5-7-17(8-6-15)28-18-9-10-26(11-18)21-19(22)20(16-3-4-16)23-12-24-21/h5-8,12-13,16,18H,3-4,9-11H2,1-2H3,(H,25,27)/t13-,18+/m0/s1
InChIKeyKOYZGXLWDSXRCY-SCLBCKFNSA-N
MW384.46 g/mol
LogP3.35
Rot. Bonds6

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

N-[(1S)-1-[4-[(3R)-1-(6-cyclopropyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91825311) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-(6-cyclopropyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-(6-cyclopropyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91825311
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC NameN-[(1S)-1-[4-[(3R)-1-(6-cyclopropyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(C4CC4)c3F)C2)cc1
InChIInChI=1S/C21H25FN4O2/c1-13(25-14(2)27)15-5-7-17(8-6-15)28-18-9-10-26(11-18)21-19(22)20(16-3-4-16)23-12-24-21/h5-8,12-13,16,18H,3-4,9-11H2,1-2H3,(H,25,27)/t13-,18+/m0/s1
InChIKeyKOYZGXLWDSXRCY-SCLBCKFNSA-N
XLogP3.35
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.35
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-cyclopropyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-(6-cyclopropyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91825311) is N-[(1S)-1-[4-[(3R)-1-(6-cyclopropyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-(6-cyclopropyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-(6-cyclopropyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(C4CC4)c3F)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-(6-cyclopropyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is KOYZGXLWDSXRCY-SCLBCKFNSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-13(25-14(2)27)15-5-7-17(8-6-15)28-18-9-10-26(11-18)21-19(22)20(16-3-4-16)23-12-24-21/h5-8,12-13,16,18H,3-4,9-11H2,1-2H3,(H,25,27)/t13-,18+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-(6-cyclopropyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-(6-cyclopropyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 384.46 g/mol, XLogP of 3.35, 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-cyclopropyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91825311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).