3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-(2,2-difluoroethyl)cyclopropyl]pyridine;2,2,2-trifluoroacetic acid

C16H19F5N2O3 — CID 71460784

IUPAC3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-(2,2-difluoroethyl)cyclopropyl]pyridine;2,2,2-trifluoroacetic acid
SMILESFC(F)C[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18F2N2O.C2HF3O2/c15-14(16)5-9-4-13(9)10-3-12(7-17-6-10)19-8-11-1-2-18-11;3-2(4,5)1(6)7/h3,6-7,9,11,13-14,18H,1-2,4-5,8H2;(H,6,7)/t9-,11+,13+;/m1./s1
InChIKeyIWUOUDPNEVLDBK-RWRFGJHHSA-N
MW382.33 g/mol
LogP3.21
Rot. Bonds6

About 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-(2,2-difluoroethyl)cyclopropyl]pyridine;2,2,2-trifluoroacetic acid

3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-(2,2-difluoroethyl)cyclopropyl]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 71460784) has the molecular formula C16H19F5N2O3 and a molecular weight of 382.33 g/mol. Its IUPAC name is 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-(2,2-difluoroethyl)cyclopropyl]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-(2,2-difluoroethyl)cyclopropyl]pyridine;2,2,2-trifluoroacetic acid
PubChem CID71460784
Molecular FormulaC16H19F5N2O3
Molecular Weight382.33 g/mol
Exact Mass382.13
IUPAC Name3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-(2,2-difluoroethyl)cyclopropyl]pyridine;2,2,2-trifluoroacetic acid
SMILESFC(F)C[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18F2N2O.C2HF3O2/c15-14(16)5-9-4-13(9)10-3-12(7-17-6-10)19-8-11-1-2-18-11;3-2(4,5)1(6)7/h3,6-7,9,11,13-14,18H,1-2,4-5,8H2;(H,6,7)/t9-,11+,13+;/m1./s1
InChIKeyIWUOUDPNEVLDBK-RWRFGJHHSA-N
XLogP3.21
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1r,2s)-2-[5-[[(2s)-Azetidin-2-Yl]methoxy]pyridin-3-Yl]cyclopropyl]ethanol
CID 45254040
3-[(2s)-Azetidin-2-Ylmethoxy]-5-[(1s,2r)-2-(2-Methoxyethyl)cyclopropyl]pyridine
CID 56951495
3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1R,2S)-2-(2-methoxyethyl)cyclopropyl]pyridine
CID 56951497
3-[[(2S)-azetidin-2-yl]methoxy]-5-(trifluoromethyl)pyridine
CID 18391706
3-((S)-1-Azetidin-2-ylmethoxy)-5-phenyl-pyridine
CID 22872635
2-[(1S,2R)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethanol
CID 56951366
3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-(3-fluoro-5-methoxyphenyl)ethynyl]pyridine
CID 71569953
3-[[(2S)-azetidin-2-yl]methoxy]-5-propylpyridine
CID 44327092
3-[[(2S)-azetidin-2-yl]methoxy]-5-ethylpyridine
CID 44327414
2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl N-methylcarbamate
CID 56951368
2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl N,N-dimethylcarbamate
CID 56951370
2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl N-cyclopropylcarbamate
CID 56951372

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-(2,2-difluoroethyl)cyclopropyl]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-(2,2-difluoroethyl)cyclopropyl]pyridine;2,2,2-trifluoroacetic acid (CID 71460784) is 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-(2,2-difluoroethyl)cyclopropyl]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-(2,2-difluoroethyl)cyclopropyl]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-(2,2-difluoroethyl)cyclopropyl]pyridine;2,2,2-trifluoroacetic acid is FC(F)C[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-(2,2-difluoroethyl)cyclopropyl]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is IWUOUDPNEVLDBK-RWRFGJHHSA-N. The full InChI is InChI=1S/C14H18F2N2O.C2HF3O2/c15-14(16)5-9-4-13(9)10-3-12(7-17-6-10)19-8-11-1-2-18-11;3-2(4,5)1(6)7/h3,6-7,9,11,13-14,18H,1-2,4-5,8H2;(H,6,7)/t9-,11+,13+;/m1./s1.
What are the key properties of 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-(2,2-difluoroethyl)cyclopropyl]pyridine;2,2,2-trifluoroacetic acid?
3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-(2,2-difluoroethyl)cyclopropyl]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 382.33 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-(2,2-difluoroethyl)cyclopropyl]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71460784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).