N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-(2-methylpropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C23H30FN3O3 — CID 91668934

IUPACN-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-(2-methylpropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OCC(C)C)c3F)C2)cc1
InChIInChI=1S/C23H30FN3O3/c1-15(2)14-29-23-22(24)21(9-11-25-23)27-12-10-20(13-27)30-19-7-5-18(6-8-19)16(3)26-17(4)28/h5-9,11,15-16,20H,10,12-14H2,1-4H3,(H,26,28)/t16-,20+/m0/s1
InChIKeyDMKLXWUUEOSSQC-OXJNMPFZSA-N
MW415.51 g/mol
LogP4.11
Rot. Bonds8

About N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-(2-methylpropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-(2-methylpropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91668934) has the molecular formula C23H30FN3O3 and a molecular weight of 415.51 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-(2-methylpropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-(2-methylpropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91668934
Molecular FormulaC23H30FN3O3
Molecular Weight415.51 g/mol
Exact Mass415.23
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-(2-methylpropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OCC(C)C)c3F)C2)cc1
InChIInChI=1S/C23H30FN3O3/c1-15(2)14-29-23-22(24)21(9-11-25-23)27-12-10-20(13-27)30-19-7-5-18(6-8-19)16(3)26-17(4)28/h5-9,11,15-16,20H,10,12-14H2,1-4H3,(H,26,28)/t16-,20+/m0/s1
InChIKeyDMKLXWUUEOSSQC-OXJNMPFZSA-N
XLogP4.11
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.11
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-[3-fluoro-2-(2-methylpropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-(2-methylpropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91668934) is N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-(2-methylpropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-(2-methylpropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-(2-methylpropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OCC(C)C)c3F)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-(2-methylpropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is DMKLXWUUEOSSQC-OXJNMPFZSA-N. The full InChI is InChI=1S/C23H30FN3O3/c1-15(2)14-29-23-22(24)21(9-11-25-23)27-12-10-20(13-27)30-19-7-5-18(6-8-19)16(3)26-17(4)28/h5-9,11,15-16,20H,10,12-14H2,1-4H3,(H,26,28)/t16-,20+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-(2-methylpropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-(2-methylpropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 415.51 g/mol, XLogP of 4.11, 8 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-[3-fluoro-2-(2-methylpropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91668934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).