(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(5-fluoro-2-methylphenyl)propyl]-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide

C26H30FN7O3 — CID 139402782

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(5-fluoro-2-methylphenyl)propyl]-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide
SMILESCC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1ccnn1C)c1cc(F)ccc1C
InChIInChI=1S/C26H30FN7O3/c1-5-20(18-14-17(27)7-6-15(18)2)31-26(37)34-23(25(36)32(3)22-9-11-30-33(22)4)19(24(34)35)12-16-8-10-29-21(28)13-16/h6-11,13-14,19-20,23H,5,12H2,1-4H3,(H2,28,29)(H,31,37)/t19-,20-,23+/m1/s1
InChIKeyAMFGUPXTIDDKKY-VIZSFHNOSA-N
MW507.57 g/mol
LogP2.74
Rot. Bonds7

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(5-fluoro-2-methylphenyl)propyl]-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(5-fluoro-2-methylphenyl)propyl]-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide (PubChem CID 139402782) has the molecular formula C26H30FN7O3 and a molecular weight of 507.57 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(5-fluoro-2-methylphenyl)propyl]-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(5-fluoro-2-methylphenyl)propyl]-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide
PubChem CID139402782
Molecular FormulaC26H30FN7O3
Molecular Weight507.57 g/mol
Exact Mass507.24
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(5-fluoro-2-methylphenyl)propyl]-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide
SMILESCC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1ccnn1C)c1cc(F)ccc1C
InChIInChI=1S/C26H30FN7O3/c1-5-20(18-14-17(27)7-6-15(18)2)31-26(37)34-23(25(36)32(3)22-9-11-30-33(22)4)19(24(34)35)12-16-8-10-29-21(28)13-16/h6-11,13-14,19-20,23H,5,12H2,1-4H3,(H2,28,29)(H,31,37)/t19-,20-,23+/m1/s1
InChIKeyAMFGUPXTIDDKKY-VIZSFHNOSA-N
XLogP2.74
TPSA126.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(5-fluoro-2-methylphenyl)propyl]-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(5-fluoro-2-methylphenyl)propyl]-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(5-fluoro-2-methylphenyl)propyl]-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide (CID 139402782) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(5-fluoro-2-methylphenyl)propyl]-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(5-fluoro-2-methylphenyl)propyl]-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(5-fluoro-2-methylphenyl)propyl]-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxoazetidine-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)ccc1C.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(5-fluoro-2-methylphenyl)propyl]-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide?
The InChIKey is AMFGUPXTIDDKKY-VIZSFHNOSA-N. The full InChI is InChI=1S/C26H30FN7O3/c1-5-20(18-14-17(27)7-6-15(18)2)31-26(37)34-23(25(36)32(3)22-9-11-30-33(22)4)19(24(34)35)12-16-8-10-29-21(28)13-16/h6-11,13-14,19-20,23H,5,12H2,1-4H3,(H2,28,29)(H,31,37)/t19-,20-,23+/m1/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(5-fluoro-2-methylphenyl)propyl]-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(5-fluoro-2-methylphenyl)propyl]-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide has a molecular weight of 507.57 g/mol, XLogP of 2.74, 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]-1-N-[(1R)-1-(5-fluoro-2-methylphenyl)propyl]-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide is sourced from PubChem (CID 139402782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).