N-[(1S)-1-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C21H25F3N4O3 — CID 86303212

IUPACN-[(1S)-1-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(F)F)c3F)C2)cc1
InChIInChI=1S/C21H25F3N4O3/c1-13(27-14(2)29)15-4-6-16(7-5-15)31-17-8-9-28(10-17)19-18(22)20(26-12-25-19)30-11-21(3,23)24/h4-7,12-13,17H,8-11H2,1-3H3,(H,27,29)/t13-,17+/m0/s1
InChIKeyULNFYNHARVKOLI-SUMWQHHRSA-N
MW438.45 g/mol
LogP3.50
Rot. Bonds8

About N-[(1S)-1-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 86303212) has the molecular formula C21H25F3N4O3 and a molecular weight of 438.45 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID86303212
Molecular FormulaC21H25F3N4O3
Molecular Weight438.45 g/mol
Exact Mass438.19
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(F)F)c3F)C2)cc1
InChIInChI=1S/C21H25F3N4O3/c1-13(27-14(2)29)15-4-6-16(7-5-15)31-17-8-9-28(10-17)19-18(22)20(26-12-25-19)30-11-21(3,23)24/h4-7,12-13,17H,8-11H2,1-3H3,(H,27,29)/t13-,17+/m0/s1
InChIKeyULNFYNHARVKOLI-SUMWQHHRSA-N
XLogP3.50
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 53.50
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-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 86303212) is N-[(1S)-1-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(F)F)c3F)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is ULNFYNHARVKOLI-SUMWQHHRSA-N. The full InChI is InChI=1S/C21H25F3N4O3/c1-13(27-14(2)29)15-4-6-16(7-5-15)31-17-8-9-28(10-17)19-18(22)20(26-12-25-19)30-11-21(3,23)24/h4-7,12-13,17H,8-11H2,1-3H3,(H,27,29)/t13-,17+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 438.45 g/mol, XLogP of 3.50, 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-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 86303212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).