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

C22H26FN3O2 — CID 90301951

IUPACN-[(1S)-1-[4-[(3R)-1-(2-cyclopropyl-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(C4CC4)c3F)C2)cc1
InChIInChI=1S/C22H26FN3O2/c1-14(25-15(2)27)16-5-7-18(8-6-16)28-19-10-12-26(13-19)20-9-11-24-22(21(20)23)17-3-4-17/h5-9,11,14,17,19H,3-4,10,12-13H2,1-2H3,(H,25,27)/t14-,19+/m0/s1
InChIKeyOHEGSCQQTBULQB-IFXJQAMLSA-N
MW383.47 g/mol
LogP3.95
Rot. Bonds6

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

N-[(1S)-1-[4-[(3R)-1-(2-cyclopropyl-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 90301951) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-(2-cyclopropyl-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-(2-cyclopropyl-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID90301951
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC NameN-[(1S)-1-[4-[(3R)-1-(2-cyclopropyl-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(C4CC4)c3F)C2)cc1
InChIInChI=1S/C22H26FN3O2/c1-14(25-15(2)27)16-5-7-18(8-6-16)28-19-10-12-26(13-19)20-9-11-24-22(21(20)23)17-3-4-17/h5-9,11,14,17,19H,3-4,10,12-13H2,1-2H3,(H,25,27)/t14-,19+/m0/s1
InChIKeyOHEGSCQQTBULQB-IFXJQAMLSA-N
XLogP3.95
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-(2-cyclopropyl-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-(2-cyclopropyl-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 90301951) is N-[(1S)-1-[4-[(3R)-1-(2-cyclopropyl-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-(2-cyclopropyl-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-(2-cyclopropyl-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(C4CC4)c3F)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-(2-cyclopropyl-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is OHEGSCQQTBULQB-IFXJQAMLSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-14(25-15(2)27)16-5-7-18(8-6-16)28-19-10-12-26(13-19)20-9-11-24-22(21(20)23)17-3-4-17/h5-9,11,14,17,19H,3-4,10,12-13H2,1-2H3,(H,25,27)/t14-,19+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-(2-cyclopropyl-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-(2-cyclopropyl-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 383.47 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-(2-cyclopropyl-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 90301951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).