(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(4-fluorophenyl)-2-[3-(1H-imidazol-2-yl)propanoylamino]propanamide

C21H23FN6O2 — CID 67207549

IUPAC(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(4-fluorophenyl)-2-[3-(1H-imidazol-2-yl)propanoylamino]propanamide
SMILESNc1ccc(CNC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CCc2ncc[nH]2)cn1
InChIInChI=1S/C21H23FN6O2/c22-16-4-1-14(2-5-16)11-17(28-20(29)8-7-19-24-9-10-25-19)21(30)27-13-15-3-6-18(23)26-12-15/h1-6,9-10,12,17H,7-8,11,13H2,(H2,23,26)(H,24,25)(H,27,30)(H,28,29)/t17-/m0/s1
InChIKeyNEXONADNEFKUGX-KRWDZBQOSA-N
MW410.45 g/mol
LogP1.50
Rot. Bonds9

About (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(4-fluorophenyl)-2-[3-(1H-imidazol-2-yl)propanoylamino]propanamide

(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(4-fluorophenyl)-2-[3-(1H-imidazol-2-yl)propanoylamino]propanamide (PubChem CID 67207549) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(4-fluorophenyl)-2-[3-(1H-imidazol-2-yl)propanoylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(4-fluorophenyl)-2-[3-(1H-imidazol-2-yl)propanoylamino]propanamide
PubChem CID67207549
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(4-fluorophenyl)-2-[3-(1H-imidazol-2-yl)propanoylamino]propanamide
SMILESNc1ccc(CNC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CCc2ncc[nH]2)cn1
InChIInChI=1S/C21H23FN6O2/c22-16-4-1-14(2-5-16)11-17(28-20(29)8-7-19-24-9-10-25-19)21(30)27-13-15-3-6-18(23)26-12-15/h1-6,9-10,12,17H,7-8,11,13H2,(H2,23,26)(H,24,25)(H,27,30)(H,28,29)/t17-/m0/s1
InChIKeyNEXONADNEFKUGX-KRWDZBQOSA-N
XLogP1.50
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-hydroxybutanamide
CID 52917105
N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methyl-1H-pyrrole-2-carboxamide
CID 67030303
(2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[[(2S)-2-[di(propan-2-yl)amino]propanoyl]amino]-3-(4-fluorophenyl)propanamide
CID 68529276
(2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[ethyl(methyl)amino]propanoylamino]-3-(4-fluorophenyl)propanamide
CID 68527497
(2S)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-methyl-2-[methyl(propan-2-yl)amino]butanamide
CID 68530004
N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 67205627
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(4-fluorophenyl)-2-[[2-[methyl(propan-2-yl)amino]-3-phenylpropanoyl]amino]propanamide
CID 68526218
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-dichlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanamide
CID 67029667
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[2-(methylamino)propanoylamino]propanamide
CID 68529085
N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide
CID 67207201

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(4-fluorophenyl)-2-[3-(1H-imidazol-2-yl)propanoylamino]propanamide?
The IUPAC name of (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(4-fluorophenyl)-2-[3-(1H-imidazol-2-yl)propanoylamino]propanamide (CID 67207549) is (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(4-fluorophenyl)-2-[3-(1H-imidazol-2-yl)propanoylamino]propanamide.
What is the SMILES notation for (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(4-fluorophenyl)-2-[3-(1H-imidazol-2-yl)propanoylamino]propanamide?
The canonical SMILES for (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(4-fluorophenyl)-2-[3-(1H-imidazol-2-yl)propanoylamino]propanamide is Nc1ccc(CNC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CCc2ncc[nH]2)cn1.
What is the InChIKey of (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(4-fluorophenyl)-2-[3-(1H-imidazol-2-yl)propanoylamino]propanamide?
The InChIKey is NEXONADNEFKUGX-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23FN6O2/c22-16-4-1-14(2-5-16)11-17(28-20(29)8-7-19-24-9-10-25-19)21(30)27-13-15-3-6-18(23)26-12-15/h1-6,9-10,12,17H,7-8,11,13H2,(H2,23,26)(H,24,25)(H,27,30)(H,28,29)/t17-/m0/s1.
What are the key properties of (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(4-fluorophenyl)-2-[3-(1H-imidazol-2-yl)propanoylamino]propanamide?
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(4-fluorophenyl)-2-[3-(1H-imidazol-2-yl)propanoylamino]propanamide has a molecular weight of 410.45 g/mol, XLogP of 1.50, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(4-fluorophenyl)-2-[3-(1H-imidazol-2-yl)propanoylamino]propanamide is sourced from PubChem (CID 67207549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).