(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide

C26H29F2N7O3 — CID 139402724

IUPAC(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide
SMILESCC[C@@H](NC(=O)N1C(=O)[C@H](Cc2cc(C)nc(N)c2)[C@H]1C(=O)N(C)c1ccn(C)n1)c1cc(F)ccc1F
InChIInChI=1S/C26H29F2N7O3/c1-5-20(17-13-16(27)6-7-19(17)28)31-26(38)35-23(25(37)34(4)22-8-9-33(3)32-22)18(24(35)36)11-15-10-14(2)30-21(29)12-15/h6-10,12-13,18,20,23H,5,11H2,1-4H3,(H2,29,30)(H,31,38)/t18-,20-,23+/m1/s1
InChIKeyCJXNMQMAMIILKL-XQFWAAQXSA-N
MW525.56 g/mol
LogP2.88
Rot. Bonds7

About (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide

(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide (PubChem CID 139402724) has the molecular formula C26H29F2N7O3 and a molecular weight of 525.56 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide
PubChem CID139402724
Molecular FormulaC26H29F2N7O3
Molecular Weight525.56 g/mol
Exact Mass525.23
IUPAC Name(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide
SMILESCC[C@@H](NC(=O)N1C(=O)[C@H](Cc2cc(C)nc(N)c2)[C@H]1C(=O)N(C)c1ccn(C)n1)c1cc(F)ccc1F
InChIInChI=1S/C26H29F2N7O3/c1-5-20(17-13-16(27)6-7-19(17)28)31-26(38)35-23(25(37)34(4)22-8-9-33(3)32-22)18(24(35)36)11-15-10-14(2)30-21(29)12-15/h6-10,12-13,18,20,23H,5,11H2,1-4H3,(H2,29,30)(H,31,38)/t18-,20-,23+/m1/s1
InChIKeyCJXNMQMAMIILKL-XQFWAAQXSA-N
XLogP2.88
TPSA126.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.56
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-2-N-(1-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-6-methyl-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide?
The IUPAC name of (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide (CID 139402724) is (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide.
What is the SMILES notation for (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide?
The canonical SMILES for (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide is CC[C@@H](NC(=O)N1C(=O)[C@H](Cc2cc(C)nc(N)c2)[C@H]1C(=O)N(C)c1ccn(C)n1)c1cc(F)ccc1F.
What is the InChIKey of (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide?
The InChIKey is CJXNMQMAMIILKL-XQFWAAQXSA-N. The full InChI is InChI=1S/C26H29F2N7O3/c1-5-20(17-13-16(27)6-7-19(17)28)31-26(38)35-23(25(37)34(4)22-8-9-33(3)32-22)18(24(35)36)11-15-10-14(2)30-21(29)12-15/h6-10,12-13,18,20,23H,5,11H2,1-4H3,(H2,29,30)(H,31,38)/t18-,20-,23+/m1/s1.
What are the key properties of (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide?
(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide has a molecular weight of 525.56 g/mol, XLogP of 2.88, 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-6-methyl-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide is sourced from PubChem (CID 139402724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).