(3S)-4-[6-(3,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one

C17H18F2N2O2 — CID 59772251

IUPAC(3S)-4-[6-(3,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one
SMILESCN[C@@H](Cc1ccc(-c2cc(F)cc(F)c2OC)nc1)C(C)=O
InChIInChI=1S/C17H18F2N2O2/c1-10(22)16(20-2)6-11-4-5-15(21-9-11)13-7-12(18)8-14(19)17(13)23-3/h4-5,7-9,16,20H,6H2,1-3H3/t16-/m0/s1
InChIKeyWSWZGCQONJCNOO-INIZCTEOSA-N
MW320.34 g/mol
LogP2.75
Rot. Bonds6

About (3S)-4-[6-(3,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one

(3S)-4-[6-(3,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one (PubChem CID 59772251) has the molecular formula C17H18F2N2O2 and a molecular weight of 320.34 g/mol. Its IUPAC name is (3S)-4-[6-(3,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one.

Molecular Properties

Compound Name(3S)-4-[6-(3,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one
PubChem CID59772251
Molecular FormulaC17H18F2N2O2
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name(3S)-4-[6-(3,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one
SMILESCN[C@@H](Cc1ccc(-c2cc(F)cc(F)c2OC)nc1)C(C)=O
InChIInChI=1S/C17H18F2N2O2/c1-10(22)16(20-2)6-11-4-5-15(21-9-11)13-7-12(18)8-14(19)17(13)23-3/h4-5,7-9,16,20H,6H2,1-3H3/t16-/m0/s1
InChIKeyWSWZGCQONJCNOO-INIZCTEOSA-N
XLogP2.75
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[6-(3,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one?
The IUPAC name of (3S)-4-[6-(3,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one (CID 59772251) is (3S)-4-[6-(3,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one.
What is the SMILES notation for (3S)-4-[6-(3,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one?
The canonical SMILES for (3S)-4-[6-(3,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one is CN[C@@H](Cc1ccc(-c2cc(F)cc(F)c2OC)nc1)C(C)=O.
What is the InChIKey of (3S)-4-[6-(3,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one?
The InChIKey is WSWZGCQONJCNOO-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18F2N2O2/c1-10(22)16(20-2)6-11-4-5-15(21-9-11)13-7-12(18)8-14(19)17(13)23-3/h4-5,7-9,16,20H,6H2,1-3H3/t16-/m0/s1.
What are the key properties of (3S)-4-[6-(3,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one?
(3S)-4-[6-(3,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one has a molecular weight of 320.34 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[6-(3,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one is sourced from PubChem (CID 59772251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).