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

C27H32FN7O3 — CID 139402756

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(4-fluoro-3,5-dimethylphenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-1,2-dicarboxamide
SMILESCC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1cnn(C)c1)c1cc(C)c(F)c(C)c1
InChIInChI=1S/C27H32FN7O3/c1-6-21(18-9-15(2)23(28)16(3)10-18)32-27(38)35-24(26(37)34(5)19-13-31-33(4)14-19)20(25(35)36)11-17-7-8-30-22(29)12-17/h7-10,12-14,20-21,24H,6,11H2,1-5H3,(H2,29,30)(H,32,38)/t20-,21-,24+/m1/s1
InChIKeyOYHNKGRNGIKCFM-LGVFNWMJSA-N
MW521.60 g/mol
LogP3.05
Rot. Bonds7

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

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(4-fluoro-3,5-dimethylphenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-1,2-dicarboxamide (PubChem CID 139402756) has the molecular formula C27H32FN7O3 and a molecular weight of 521.60 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(4-fluoro-3,5-dimethylphenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(4-fluoro-3,5-dimethylphenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-1,2-dicarboxamide
PubChem CID139402756
Molecular FormulaC27H32FN7O3
Molecular Weight521.60 g/mol
Exact Mass521.26
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(4-fluoro-3,5-dimethylphenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-1,2-dicarboxamide
SMILESCC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1cnn(C)c1)c1cc(C)c(F)c(C)c1
InChIInChI=1S/C27H32FN7O3/c1-6-21(18-9-15(2)23(28)16(3)10-18)32-27(38)35-24(26(37)34(5)19-13-31-33(4)14-19)20(25(35)36)11-17-7-8-30-22(29)12-17/h7-10,12-14,20-21,24H,6,11H2,1-5H3,(H2,29,30)(H,32,38)/t20-,21-,24+/m1/s1
InChIKeyOYHNKGRNGIKCFM-LGVFNWMJSA-N
XLogP3.05
TPSA126.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(4-fluoro-3,5-dimethylphenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-4-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-(4-fluoro-3,5-dimethylphenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-1,2-dicarboxamide?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(4-fluoro-3,5-dimethylphenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-1,2-dicarboxamide (CID 139402756) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(4-fluoro-3,5-dimethylphenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-1,2-dicarboxamide.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(4-fluoro-3,5-dimethylphenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-1,2-dicarboxamide?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(4-fluoro-3,5-dimethylphenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-4-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)c1cnn(C)c1)c1cc(C)c(F)c(C)c1.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(4-fluoro-3,5-dimethylphenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-1,2-dicarboxamide?
The InChIKey is OYHNKGRNGIKCFM-LGVFNWMJSA-N. The full InChI is InChI=1S/C27H32FN7O3/c1-6-21(18-9-15(2)23(28)16(3)10-18)32-27(38)35-24(26(37)34(5)19-13-31-33(4)14-19)20(25(35)36)11-17-7-8-30-22(29)12-17/h7-10,12-14,20-21,24H,6,11H2,1-5H3,(H2,29,30)(H,32,38)/t20-,21-,24+/m1/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(4-fluoro-3,5-dimethylphenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-1,2-dicarboxamide?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(4-fluoro-3,5-dimethylphenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-1,2-dicarboxamide has a molecular weight of 521.60 g/mol, XLogP of 3.05, 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-(4-fluoro-3,5-dimethylphenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-1,2-dicarboxamide is sourced from PubChem (CID 139402756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).