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

C23H28FN3O3 — CID 91668951

IUPACN-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nccc(OCC4CC4)c3F)C2)cc1
InChIInChI=1S/C23H28FN3O3/c1-15(26-16(2)28)18-5-7-19(8-6-18)30-20-10-12-27(13-20)23-22(24)21(9-11-25-23)29-14-17-3-4-17/h5-9,11,15,17,20H,3-4,10,12-14H2,1-2H3,(H,26,28)/t15-,20+/m0/s1
InChIKeyHEBSUEXNNPDFKW-MGPUTAFESA-N
MW413.49 g/mol
LogP3.86
Rot. Bonds8

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

N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91668951) has the molecular formula C23H28FN3O3 and a molecular weight of 413.49 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91668951
Molecular FormulaC23H28FN3O3
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nccc(OCC4CC4)c3F)C2)cc1
InChIInChI=1S/C23H28FN3O3/c1-15(26-16(2)28)18-5-7-19(8-6-18)30-20-10-12-27(13-20)23-22(24)21(9-11-25-23)29-14-17-3-4-17/h5-9,11,15,17,20H,3-4,10,12-14H2,1-2H3,(H,26,28)/t15-,20+/m0/s1
InChIKeyHEBSUEXNNPDFKW-MGPUTAFESA-N
XLogP3.86
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 53.86
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-[4-(cyclopropylmethoxy)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91668951) is N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nccc(OCC4CC4)c3F)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is HEBSUEXNNPDFKW-MGPUTAFESA-N. The full InChI is InChI=1S/C23H28FN3O3/c1-15(26-16(2)28)18-5-7-19(8-6-18)30-20-10-12-27(13-20)23-22(24)21(9-11-25-23)29-14-17-3-4-17/h5-9,11,15,17,20H,3-4,10,12-14H2,1-2H3,(H,26,28)/t15-,20+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 413.49 g/mol, XLogP of 3.86, 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-[4-(cyclopropylmethoxy)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91668951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).