(2S)-2-(azetidin-1-yl)-N-[[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methyl]propanamide;hydrochloride

C17H23ClF3N3O3 — CID 126721534

IUPAC(2S)-2-(azetidin-1-yl)-N-[[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methyl]propanamide;hydrochloride
SMILESCOc1nc(OC2CC(F)(F)C2)c(F)cc1CNC(=O)[C@H](C)N1CCC1.Cl
InChIInChI=1S/C17H22F3N3O3.ClH/c1-10(23-4-3-5-23)14(24)21-9-11-6-13(18)16(22-15(11)25-2)26-12-7-17(19,20)8-12;/h6,10,12H,3-5,7-9H2,1-2H3,(H,21,24);1H/t10-;/m0./s1
InChIKeyCJCJOZDNJNKILE-PPHPATTJSA-N
MW409.84 g/mol
LogP2.54
Rot. Bonds7

About (2S)-2-(azetidin-1-yl)-N-[[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methyl]propanamide;hydrochloride

(2S)-2-(azetidin-1-yl)-N-[[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methyl]propanamide;hydrochloride (PubChem CID 126721534) has the molecular formula C17H23ClF3N3O3 and a molecular weight of 409.84 g/mol. Its IUPAC name is (2S)-2-(azetidin-1-yl)-N-[[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methyl]propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(azetidin-1-yl)-N-[[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methyl]propanamide;hydrochloride
PubChem CID126721534
Molecular FormulaC17H23ClF3N3O3
Molecular Weight409.84 g/mol
Exact Mass409.14
IUPAC Name(2S)-2-(azetidin-1-yl)-N-[[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methyl]propanamide;hydrochloride
SMILESCOc1nc(OC2CC(F)(F)C2)c(F)cc1CNC(=O)[C@H](C)N1CCC1.Cl
InChIInChI=1S/C17H22F3N3O3.ClH/c1-10(23-4-3-5-23)14(24)21-9-11-6-13(18)16(22-15(11)25-2)26-12-7-17(19,20)8-12;/h6,10,12H,3-5,7-9H2,1-2H3,(H,21,24);1H/t10-;/m0./s1
InChIKeyCJCJOZDNJNKILE-PPHPATTJSA-N
XLogP2.54
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.84
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(azetidin-1-yl)-N-[[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methyl]propanamide;hydrochloride?
The IUPAC name of (2S)-2-(azetidin-1-yl)-N-[[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methyl]propanamide;hydrochloride (CID 126721534) is (2S)-2-(azetidin-1-yl)-N-[[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methyl]propanamide;hydrochloride.
What is the SMILES notation for (2S)-2-(azetidin-1-yl)-N-[[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methyl]propanamide;hydrochloride?
The canonical SMILES for (2S)-2-(azetidin-1-yl)-N-[[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methyl]propanamide;hydrochloride is COc1nc(OC2CC(F)(F)C2)c(F)cc1CNC(=O)[C@H](C)N1CCC1.Cl.
What is the InChIKey of (2S)-2-(azetidin-1-yl)-N-[[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methyl]propanamide;hydrochloride?
The InChIKey is CJCJOZDNJNKILE-PPHPATTJSA-N. The full InChI is InChI=1S/C17H22F3N3O3.ClH/c1-10(23-4-3-5-23)14(24)21-9-11-6-13(18)16(22-15(11)25-2)26-12-7-17(19,20)8-12;/h6,10,12H,3-5,7-9H2,1-2H3,(H,21,24);1H/t10-;/m0./s1.
What are the key properties of (2S)-2-(azetidin-1-yl)-N-[[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methyl]propanamide;hydrochloride?
(2S)-2-(azetidin-1-yl)-N-[[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methyl]propanamide;hydrochloride has a molecular weight of 409.84 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(azetidin-1-yl)-N-[[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methyl]propanamide;hydrochloride is sourced from PubChem (CID 126721534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).