(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide

C25H32F3N7O3 — CID 139402767

IUPAC(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide
SMILESCc1cc(C[C@H]2C(=O)N(C(=O)N[C@@H](C3CCCCC3)C(F)(F)F)[C@@H]2C(=O)N(C)c2nccn2C)cc(N)n1
InChIInChI=1S/C25H32F3N7O3/c1-14-11-15(13-18(29)31-14)12-17-19(22(37)34(3)23-30-9-10-33(23)2)35(21(17)36)24(38)32-20(25(26,27)28)16-7-5-4-6-8-16/h9-11,13,16-17,19-20H,4-8,12H2,1-3H3,(H2,29,31)(H,32,38)/t17-,19+,20+/m1/s1
InChIKeyCKFMZVXUGUUONB-HOJAQTOUSA-N
MW535.57 g/mol
LogP2.96
Rot. Bonds6

About (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide

(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide (PubChem CID 139402767) has the molecular formula C25H32F3N7O3 and a molecular weight of 535.57 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide
PubChem CID139402767
Molecular FormulaC25H32F3N7O3
Molecular Weight535.57 g/mol
Exact Mass535.25
IUPAC Name(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide
SMILESCc1cc(C[C@H]2C(=O)N(C(=O)N[C@@H](C3CCCCC3)C(F)(F)F)[C@@H]2C(=O)N(C)c2nccn2C)cc(N)n1
InChIInChI=1S/C25H32F3N7O3/c1-14-11-15(13-18(29)31-14)12-17-19(22(37)34(3)23-30-9-10-33(23)2)35(21(17)36)24(38)32-20(25(26,27)28)16-7-5-4-6-8-16/h9-11,13,16-17,19-20H,4-8,12H2,1-3H3,(H2,29,31)(H,32,38)/t17-,19+,20+/m1/s1
InChIKeyCKFMZVXUGUUONB-HOJAQTOUSA-N
XLogP2.96
TPSA126.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.57
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methyl-2-N-(1-methylimidazol-2-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-6-methyl-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide?
The IUPAC name of (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide (CID 139402767) is (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide.
What is the SMILES notation for (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide?
The canonical SMILES for (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide is Cc1cc(C[C@H]2C(=O)N(C(=O)N[C@@H](C3CCCCC3)C(F)(F)F)[C@@H]2C(=O)N(C)c2nccn2C)cc(N)n1.
What is the InChIKey of (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide?
The InChIKey is CKFMZVXUGUUONB-HOJAQTOUSA-N. The full InChI is InChI=1S/C25H32F3N7O3/c1-14-11-15(13-18(29)31-14)12-17-19(22(37)34(3)23-30-9-10-33(23)2)35(21(17)36)24(38)32-20(25(26,27)28)16-7-5-4-6-8-16/h9-11,13,16-17,19-20H,4-8,12H2,1-3H3,(H2,29,31)(H,32,38)/t17-,19+,20+/m1/s1.
What are the key properties of (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide?
(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide has a molecular weight of 535.57 g/mol, XLogP of 2.96, 6 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-6-methyl-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide is sourced from PubChem (CID 139402767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).