1-[(2S,3S)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone

C19H22FN3O2 — CID 131683705

IUPAC1-[(2S,3S)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone
SMILESCCO[C@H]1CCN(C(=O)Cc2ccc(F)cn2)[C@H]1Cc1cccnc1
InChIInChI=1S/C19H22FN3O2/c1-2-25-18-7-9-23(17(18)10-14-4-3-8-21-12-14)19(24)11-16-6-5-15(20)13-22-16/h3-6,8,12-13,17-18H,2,7,9-11H2,1H3/t17-,18-/m0/s1
InChIKeyPYLVURSOOIHLLJ-ROUUACIJSA-N
MW343.40 g/mol
LogP2.41
Rot. Bonds6

About 1-[(2S,3S)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone

1-[(2S,3S)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone (PubChem CID 131683705) has the molecular formula C19H22FN3O2 and a molecular weight of 343.40 g/mol. Its IUPAC name is 1-[(2S,3S)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone.

Molecular Properties

Compound Name1-[(2S,3S)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone
PubChem CID131683705
Molecular FormulaC19H22FN3O2
Molecular Weight343.40 g/mol
Exact Mass343.17
IUPAC Name1-[(2S,3S)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone
SMILESCCO[C@H]1CCN(C(=O)Cc2ccc(F)cn2)[C@H]1Cc1cccnc1
InChIInChI=1S/C19H22FN3O2/c1-2-25-18-7-9-23(17(18)10-14-4-3-8-21-12-14)19(24)11-16-6-5-15(20)13-22-16/h3-6,8,12-13,17-18H,2,7,9-11H2,1H3/t17-,18-/m0/s1
InChIKeyPYLVURSOOIHLLJ-ROUUACIJSA-N
XLogP2.41
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone?
The IUPAC name of 1-[(2S,3S)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone (CID 131683705) is 1-[(2S,3S)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone.
What is the SMILES notation for 1-[(2S,3S)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone?
The canonical SMILES for 1-[(2S,3S)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone is CCO[C@H]1CCN(C(=O)Cc2ccc(F)cn2)[C@H]1Cc1cccnc1.
What is the InChIKey of 1-[(2S,3S)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone?
The InChIKey is PYLVURSOOIHLLJ-ROUUACIJSA-N. The full InChI is InChI=1S/C19H22FN3O2/c1-2-25-18-7-9-23(17(18)10-14-4-3-8-21-12-14)19(24)11-16-6-5-15(20)13-22-16/h3-6,8,12-13,17-18H,2,7,9-11H2,1H3/t17-,18-/m0/s1.
What are the key properties of 1-[(2S,3S)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone?
1-[(2S,3S)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone has a molecular weight of 343.40 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone is sourced from PubChem (CID 131683705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).