N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide

C20H24F2N4O3 — CID 67207201

IUPACN-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide
SMILESCC(C)C(O)C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)NCc1ccc(N)nc1
InChIInChI=1S/C20H24F2N4O3/c1-11(2)18(27)20(29)26-16(8-12-3-5-14(21)15(22)7-12)19(28)25-10-13-4-6-17(23)24-9-13/h3-7,9,11,16,18,27H,8,10H2,1-2H3,(H2,23,24)(H,25,28)(H,26,29)/t16-,18?/m0/s1
InChIKeyLEJCYBISESROEL-ATNAJCNCSA-N
MW406.43 g/mol
LogP1.30
Rot. Bonds8

About N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide

N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide (PubChem CID 67207201) has the molecular formula C20H24F2N4O3 and a molecular weight of 406.43 g/mol. Its IUPAC name is N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide.

Molecular Properties

Compound NameN-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide
PubChem CID67207201
Molecular FormulaC20H24F2N4O3
Molecular Weight406.43 g/mol
Exact Mass406.18
IUPAC NameN-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide
SMILESCC(C)C(O)C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)NCc1ccc(N)nc1
InChIInChI=1S/C20H24F2N4O3/c1-11(2)18(27)20(29)26-16(8-12-3-5-14(21)15(22)7-12)19(28)25-10-13-4-6-17(23)24-9-13/h3-7,9,11,16,18,27H,8,10H2,1-2H3,(H2,23,24)(H,25,28)(H,26,29)/t16-,18?/m0/s1
InChIKeyLEJCYBISESROEL-ATNAJCNCSA-N
XLogP1.30
TPSA117.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[2-(methylamino)propanoylamino]propanamide
CID 68529085
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[di(propan-2-yl)amino]propanoyl]amino]propanamide
CID 68529385
(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-4-phenylbutanamide
CID 52916947
(2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[butyl(methyl)amino]propanoylamino]-3-(3,4-difluorophenyl)propanamide
CID 68526005
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[ethyl(methyl)amino]-3-hydroxypropanoyl]amino]propanamide
CID 68531591
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[(2-hydroxy-3-thiophen-2-ylpropanoyl)amino]propanamide
CID 67207496
N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[2-[(4-methoxyphenyl)methyl-methylamino]acetyl]amino]propanamide
CID 67029493
(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-hydroxybutanamide
CID 52917105
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(4-fluorophenyl)-2-[[(2R)-2-(methylamino)propanoyl]amino]propanamide
CID 67029632
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(4-fluorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanamide
CID 67029540
N-[(6-amino-3-pyridinyl)methyl]-2-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]-3-(3,4-difluorophenyl)propanamide
CID 67029890
(2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[[(2S)-2-[di(propan-2-yl)amino]propanoyl]amino]-3-(4-fluorophenyl)propanamide
CID 68529276

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide?
The IUPAC name of N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide (CID 67207201) is N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide.
What is the SMILES notation for N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide?
The canonical SMILES for N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide is CC(C)C(O)C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)NCc1ccc(N)nc1.
What is the InChIKey of N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide?
The InChIKey is LEJCYBISESROEL-ATNAJCNCSA-N. The full InChI is InChI=1S/C20H24F2N4O3/c1-11(2)18(27)20(29)26-16(8-12-3-5-14(21)15(22)7-12)19(28)25-10-13-4-6-17(23)24-9-13/h3-7,9,11,16,18,27H,8,10H2,1-2H3,(H2,23,24)(H,25,28)(H,26,29)/t16-,18?/m0/s1.
What are the key properties of N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide?
N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide has a molecular weight of 406.43 g/mol, XLogP of 1.30, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide is sourced from PubChem (CID 67207201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).