N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C20H23F3N4O3 — CID 91824955

IUPACN-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(OCC(F)F)ncc3F)C2)cc1
InChIInChI=1S/C20H23F3N4O3/c1-12(25-13(2)28)14-3-5-15(6-4-14)30-16-7-8-27(10-16)19-17(21)9-24-20(26-19)29-11-18(22)23/h3-6,9,12,16,18H,7-8,10-11H2,1-2H3,(H,25,28)/t12-,16+/m0/s1
InChIKeyCSNNTFJXTVCENR-BLLLJJGKSA-N
MW424.42 g/mol
LogP3.11
Rot. Bonds8

About N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91824955) has the molecular formula C20H23F3N4O3 and a molecular weight of 424.42 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91824955
Molecular FormulaC20H23F3N4O3
Molecular Weight424.42 g/mol
Exact Mass424.17
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(OCC(F)F)ncc3F)C2)cc1
InChIInChI=1S/C20H23F3N4O3/c1-12(25-13(2)28)14-3-5-15(6-4-14)30-16-7-8-27(10-16)19-17(21)9-24-20(26-19)29-11-18(22)23/h3-6,9,12,16,18H,7-8,10-11H2,1-2H3,(H,25,28)/t12-,16+/m0/s1
InChIKeyCSNNTFJXTVCENR-BLLLJJGKSA-N
XLogP3.11
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 53.11
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-[2-(2,2-difluoroethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91824955) is N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(OCC(F)F)ncc3F)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is CSNNTFJXTVCENR-BLLLJJGKSA-N. The full InChI is InChI=1S/C20H23F3N4O3/c1-12(25-13(2)28)14-3-5-15(6-4-14)30-16-7-8-27(10-16)19-17(21)9-24-20(26-19)29-11-18(22)23/h3-6,9,12,16,18H,7-8,10-11H2,1-2H3,(H,25,28)/t12-,16+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 424.42 g/mol, XLogP of 3.11, 8 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-[2-(2,2-difluoroethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91824955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).