(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxo-1-N-[(1R)-1-(3,4,5-trifluorophenyl)propyl]azetidine-1,2-dicarboxamide

C25H26F3N7O3 — CID 139402753

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxo-1-N-[(1R)-1-(3,4,5-trifluorophenyl)propyl]azetidine-1,2-dicarboxamide
SMILESCC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1ccnn1C)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C25H26F3N7O3/c1-4-18(14-11-16(26)21(28)17(27)12-14)32-25(38)35-22(24(37)33(2)20-6-8-31-34(20)3)15(23(35)36)9-13-5-7-30-19(29)10-13/h5-8,10-12,15,18,22H,4,9H2,1-3H3,(H2,29,30)(H,32,38)/t15-,18-,22+/m1/s1
InChIKeyQXZNUSOQKLTXBS-LDJQZATESA-N
MW529.52 g/mol
LogP2.71
Rot. Bonds7

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxo-1-N-[(1R)-1-(3,4,5-trifluorophenyl)propyl]azetidine-1,2-dicarboxamide

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxo-1-N-[(1R)-1-(3,4,5-trifluorophenyl)propyl]azetidine-1,2-dicarboxamide (PubChem CID 139402753) has the molecular formula C25H26F3N7O3 and a molecular weight of 529.52 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxo-1-N-[(1R)-1-(3,4,5-trifluorophenyl)propyl]azetidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxo-1-N-[(1R)-1-(3,4,5-trifluorophenyl)propyl]azetidine-1,2-dicarboxamide
PubChem CID139402753
Molecular FormulaC25H26F3N7O3
Molecular Weight529.52 g/mol
Exact Mass529.20
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxo-1-N-[(1R)-1-(3,4,5-trifluorophenyl)propyl]azetidine-1,2-dicarboxamide
SMILESCC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1ccnn1C)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C25H26F3N7O3/c1-4-18(14-11-16(26)21(28)17(27)12-14)32-25(38)35-22(24(37)33(2)20-6-8-31-34(20)3)15(23(35)36)9-13-5-7-30-19(29)10-13/h5-8,10-12,15,18,22H,4,9H2,1-3H3,(H2,29,30)(H,32,38)/t15-,18-,22+/m1/s1
InChIKeyQXZNUSOQKLTXBS-LDJQZATESA-N
XLogP2.71
TPSA126.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxo-1-N-[(1R)-1-(3,4,5-trifluorophenyl)propyl]azetidine-1,2-dicarboxamide?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxo-1-N-[(1R)-1-(3,4,5-trifluorophenyl)propyl]azetidine-1,2-dicarboxamide (CID 139402753) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxo-1-N-[(1R)-1-(3,4,5-trifluorophenyl)propyl]azetidine-1,2-dicarboxamide.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxo-1-N-[(1R)-1-(3,4,5-trifluorophenyl)propyl]azetidine-1,2-dicarboxamide?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxo-1-N-[(1R)-1-(3,4,5-trifluorophenyl)propyl]azetidine-1,2-dicarboxamide is CC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1ccnn1C)c1cc(F)c(F)c(F)c1.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxo-1-N-[(1R)-1-(3,4,5-trifluorophenyl)propyl]azetidine-1,2-dicarboxamide?
The InChIKey is QXZNUSOQKLTXBS-LDJQZATESA-N. The full InChI is InChI=1S/C25H26F3N7O3/c1-4-18(14-11-16(26)21(28)17(27)12-14)32-25(38)35-22(24(37)33(2)20-6-8-31-34(20)3)15(23(35)36)9-13-5-7-30-19(29)10-13/h5-8,10-12,15,18,22H,4,9H2,1-3H3,(H2,29,30)(H,32,38)/t15-,18-,22+/m1/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxo-1-N-[(1R)-1-(3,4,5-trifluorophenyl)propyl]azetidine-1,2-dicarboxamide?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxo-1-N-[(1R)-1-(3,4,5-trifluorophenyl)propyl]azetidine-1,2-dicarboxamide has a molecular weight of 529.52 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxo-1-N-[(1R)-1-(3,4,5-trifluorophenyl)propyl]azetidine-1,2-dicarboxamide is sourced from PubChem (CID 139402753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).