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

C21H30F3N3O3 — CID 73350670

IUPAC3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-(2-piperidin-1-ylethyl)cyclopropyl]pyridine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ncc([C@H]2C[C@@H]2CCN2CCCCC2)cc1OC[C@@H]1CCN1
InChIInChI=1S/C19H29N3O.C2HF3O2/c1-2-7-22(8-3-1)9-5-15-11-19(15)16-10-18(13-20-12-16)23-14-17-4-6-21-17;3-2(4,5)1(6)7/h10,12-13,15,17,19,21H,1-9,11,14H2;(H,6,7)/t15-,17-,19-;/m0./s1
InChIKeyRFMVQSVBLXBKFT-CDXLQEQJSA-N
MW429.48 g/mol
LogP3.44
Rot. Bonds7

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

3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-(2-piperidin-1-ylethyl)cyclopropyl]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 73350670) has the molecular formula C21H30F3N3O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-(2-piperidin-1-ylethyl)cyclopropyl]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-(2-piperidin-1-ylethyl)cyclopropyl]pyridine;2,2,2-trifluoroacetic acid
PubChem CID73350670
Molecular FormulaC21H30F3N3O3
Molecular Weight429.48 g/mol
Exact Mass429.22
IUPAC Name3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-(2-piperidin-1-ylethyl)cyclopropyl]pyridine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ncc([C@H]2C[C@@H]2CCN2CCCCC2)cc1OC[C@@H]1CCN1
InChIInChI=1S/C19H29N3O.C2HF3O2/c1-2-7-22(8-3-1)9-5-15-11-19(15)16-10-18(13-20-12-16)23-14-17-4-6-21-17;3-2(4,5)1(6)7/h10,12-13,15,17,19,21H,1-9,11,14H2;(H,6,7)/t15-,17-,19-;/m0./s1
InChIKeyRFMVQSVBLXBKFT-CDXLQEQJSA-N
XLogP3.44
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-(2-piperidin-1-ylethyl)cyclopropyl]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-(2-piperidin-1-ylethyl)cyclopropyl]pyridine;2,2,2-trifluoroacetic acid (CID 73350670) is 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-(2-piperidin-1-ylethyl)cyclopropyl]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-(2-piperidin-1-ylethyl)cyclopropyl]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-(2-piperidin-1-ylethyl)cyclopropyl]pyridine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ncc([C@H]2C[C@@H]2CCN2CCCCC2)cc1OC[C@@H]1CCN1.
What is the InChIKey of 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-(2-piperidin-1-ylethyl)cyclopropyl]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is RFMVQSVBLXBKFT-CDXLQEQJSA-N. The full InChI is InChI=1S/C19H29N3O.C2HF3O2/c1-2-7-22(8-3-1)9-5-15-11-19(15)16-10-18(13-20-12-16)23-14-17-4-6-21-17;3-2(4,5)1(6)7/h10,12-13,15,17,19,21H,1-9,11,14H2;(H,6,7)/t15-,17-,19-;/m0./s1.
What are the key properties of 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-(2-piperidin-1-ylethyl)cyclopropyl]pyridine;2,2,2-trifluoroacetic acid?
3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-(2-piperidin-1-ylethyl)cyclopropyl]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 429.48 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-(2-piperidin-1-ylethyl)cyclopropyl]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 73350670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).