(2S)-2-amino-N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-methylpentanamide

C18H22FN3O2 — CID 119870375

IUPAC(2S)-2-amino-N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)NCc1ccc(Oc2cccc(F)c2)nc1
InChIInChI=1S/C18H22FN3O2/c1-12(2)8-16(20)18(23)22-11-13-6-7-17(21-10-13)24-15-5-3-4-14(19)9-15/h3-7,9-10,12,16H,8,11,20H2,1-2H3,(H,22,23)/t16-/m0/s1
InChIKeyVAVFYELRMSZQLY-INIZCTEOSA-N
MW331.39 g/mol
LogP3.00
Rot. Bonds7

About (2S)-2-amino-N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-methylpentanamide

(2S)-2-amino-N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-methylpentanamide (PubChem CID 119870375) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is (2S)-2-amino-N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-methylpentanamide
PubChem CID119870375
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name(2S)-2-amino-N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)NCc1ccc(Oc2cccc(F)c2)nc1
InChIInChI=1S/C18H22FN3O2/c1-12(2)8-16(20)18(23)22-11-13-6-7-17(21-10-13)24-15-5-3-4-14(19)9-15/h3-7,9-10,12,16H,8,11,20H2,1-2H3,(H,22,23)/t16-/m0/s1
InChIKeyVAVFYELRMSZQLY-INIZCTEOSA-N
XLogP3.00
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-methylpentanamide;dihydrochloride
CID 119847644
3-amino-N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]butanamide;dihydrochloride
CID 119870364
2-amino-N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-(oxan-4-yl)acetamide;dihydrochloride
CID 120799429
1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(4-phenylbutan-2-yl)urea
CID 60610599
1,1-diethyl-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]urea
CID 60610934
4-amino-N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]butanamide
CID 119870371
(2S)-2-amino-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]butanamide
CID 119847800
(2S)-2-amino-N-[(6-phenoxy-3-pyridinyl)methyl]butanamide
CID 119872275
N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboxamide
CID 60610905
1-benzyl-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-methylurea
CID 60610844
1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111875939
3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea
CID 60610815

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-methylpentanamide (CID 119870375) is (2S)-2-amino-N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-methylpentanamide is CC(C)C[C@H](N)C(=O)NCc1ccc(Oc2cccc(F)c2)nc1.
What is the InChIKey of (2S)-2-amino-N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-methylpentanamide?
The InChIKey is VAVFYELRMSZQLY-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-12(2)8-16(20)18(23)22-11-13-6-7-17(21-10-13)24-15-5-3-4-14(19)9-15/h3-7,9-10,12,16H,8,11,20H2,1-2H3,(H,22,23)/t16-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-methylpentanamide?
(2S)-2-amino-N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-methylpentanamide has a molecular weight of 331.39 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-methylpentanamide is sourced from PubChem (CID 119870375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).