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

C24H31FN4O2 — CID 91668673

IUPACN-[(1S)-1-[4-[(3R)-1-(3-fluoro-2-piperidin-1-yl-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCCCC4)c3F)C2)cc1
InChIInChI=1S/C24H31FN4O2/c1-17(27-18(2)30)19-6-8-20(9-7-19)31-21-11-15-29(16-21)22-10-12-26-24(23(22)25)28-13-4-3-5-14-28/h6-10,12,17,21H,3-5,11,13-16H2,1-2H3,(H,27,30)/t17-,21+/m0/s1
InChIKeyWSQYKYOLVZMODX-LAUBAEHRSA-N
MW426.54 g/mol
LogP4.07
Rot. Bonds6

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

N-[(1S)-1-[4-[(3R)-1-(3-fluoro-2-piperidin-1-yl-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91668673) has the molecular formula C24H31FN4O2 and a molecular weight of 426.54 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-(3-fluoro-2-piperidin-1-yl-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-(3-fluoro-2-piperidin-1-yl-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91668673
Molecular FormulaC24H31FN4O2
Molecular Weight426.54 g/mol
Exact Mass426.24
IUPAC NameN-[(1S)-1-[4-[(3R)-1-(3-fluoro-2-piperidin-1-yl-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCCCC4)c3F)C2)cc1
InChIInChI=1S/C24H31FN4O2/c1-17(27-18(2)30)19-6-8-20(9-7-19)31-21-11-15-29(16-21)22-10-12-26-24(23(22)25)28-13-4-3-5-14-28/h6-10,12,17,21H,3-5,11,13-16H2,1-2H3,(H,27,30)/t17-,21+/m0/s1
InChIKeyWSQYKYOLVZMODX-LAUBAEHRSA-N
XLogP4.07
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.07
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-piperidin-1-yl-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-(3-fluoro-2-piperidin-1-yl-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91668673) is N-[(1S)-1-[4-[(3R)-1-(3-fluoro-2-piperidin-1-yl-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-(3-fluoro-2-piperidin-1-yl-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-(3-fluoro-2-piperidin-1-yl-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCCCC4)c3F)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-(3-fluoro-2-piperidin-1-yl-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is WSQYKYOLVZMODX-LAUBAEHRSA-N. The full InChI is InChI=1S/C24H31FN4O2/c1-17(27-18(2)30)19-6-8-20(9-7-19)31-21-11-15-29(16-21)22-10-12-26-24(23(22)25)28-13-4-3-5-14-28/h6-10,12,17,21H,3-5,11,13-16H2,1-2H3,(H,27,30)/t17-,21+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-(3-fluoro-2-piperidin-1-yl-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-(3-fluoro-2-piperidin-1-yl-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 426.54 g/mol, XLogP of 4.07, 6 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-piperidin-1-yl-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91668673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).