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

C25H27F2N7O3 — CID 139403189

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide
SMILESCC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1nccn1C)c1cc(F)ccc1F
InChIInChI=1S/C25H27F2N7O3/c1-4-19(16-13-15(26)5-6-18(16)27)31-25(37)34-21(23(36)33(3)24-30-9-10-32(24)2)17(22(34)35)11-14-7-8-29-20(28)12-14/h5-10,12-13,17,19,21H,4,11H2,1-3H3,(H2,28,29)(H,31,37)/t17-,19-,21+/m1/s1
InChIKeyQJTDQQHCUUAQSB-QFUCXCTJSA-N
MW511.53 g/mol
LogP2.57
Rot. Bonds7

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

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide (PubChem CID 139403189) has the molecular formula C25H27F2N7O3 and a molecular weight of 511.53 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide
PubChem CID139403189
Molecular FormulaC25H27F2N7O3
Molecular Weight511.53 g/mol
Exact Mass511.21
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide
SMILESCC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1nccn1C)c1cc(F)ccc1F
InChIInChI=1S/C25H27F2N7O3/c1-4-19(16-13-15(26)5-6-18(16)27)31-25(37)34-21(23(36)33(3)24-30-9-10-32(24)2)17(22(34)35)11-14-7-8-29-20(28)12-14/h5-10,12-13,17,19,21H,4,11H2,1-3H3,(H2,28,29)(H,31,37)/t17-,19-,21+/m1/s1
InChIKeyQJTDQQHCUUAQSB-QFUCXCTJSA-N
XLogP2.57
TPSA126.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-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-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide (CID 139403189) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-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-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-2-N-(1-methylimidazol-2-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)c1nccn1C)c1cc(F)ccc1F.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide?
The InChIKey is QJTDQQHCUUAQSB-QFUCXCTJSA-N. The full InChI is InChI=1S/C25H27F2N7O3/c1-4-19(16-13-15(26)5-6-18(16)27)31-25(37)34-21(23(36)33(3)24-30-9-10-32(24)2)17(22(34)35)11-14-7-8-29-20(28)12-14/h5-10,12-13,17,19,21H,4,11H2,1-3H3,(H2,28,29)(H,31,37)/t17-,19-,21+/m1/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide has a molecular weight of 511.53 g/mol, XLogP of 2.57, 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-(2,5-difluorophenyl)propyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide is sourced from PubChem (CID 139403189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).