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

C26H30F2N7O3+ — CID 161209718

IUPAC(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[(1R)-1-(3,4-difluorophenyl)propyl]-2-N-methyl-2-N-(2-methyl-1H-pyrazol-2-ium-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)c1cc[nH][n+]1C)c1ccc(F)c(F)c1
InChIInChI=1S/C26H29F2N7O3/c1-5-20(16-6-7-18(27)19(28)13-16)32-26(38)35-23(25(37)33(3)22-8-9-30-34(22)4)17(24(35)36)11-15-10-14(2)31-21(29)12-15/h6-10,12-13,17,20,23H,5,11H2,1-4H3,(H3,29,31,32,38)/p+1/t17-,20-,23+/m1/s1
InChIKeyBVKHHURJGVCBIV-LLBVYWAGSA-O
MW526.57 g/mol
LogP2.30
Rot. Bonds7

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

(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[(1R)-1-(3,4-difluorophenyl)propyl]-2-N-methyl-2-N-(2-methyl-1H-pyrazol-2-ium-3-yl)-4-oxoazetidine-1,2-dicarboxamide (PubChem CID 161209718) has the molecular formula C26H30F2N7O3+ and a molecular weight of 526.57 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[(1R)-1-(3,4-difluorophenyl)propyl]-2-N-methyl-2-N-(2-methyl-1H-pyrazol-2-ium-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-(3,4-difluorophenyl)propyl]-2-N-methyl-2-N-(2-methyl-1H-pyrazol-2-ium-3-yl)-4-oxoazetidine-1,2-dicarboxamide
PubChem CID161209718
Molecular FormulaC26H30F2N7O3+
Molecular Weight526.57 g/mol
Exact Mass526.24
IUPAC Name(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[(1R)-1-(3,4-difluorophenyl)propyl]-2-N-methyl-2-N-(2-methyl-1H-pyrazol-2-ium-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)c1cc[nH][n+]1C)c1ccc(F)c(F)c1
InChIInChI=1S/C26H29F2N7O3/c1-5-20(16-6-7-18(27)19(28)13-16)32-26(38)35-23(25(37)33(3)22-8-9-30-34(22)4)17(24(35)36)11-15-10-14(2)31-21(29)12-15/h6-10,12-13,17,20,23H,5,11H2,1-4H3,(H3,29,31,32,38)/p+1/t17-,20-,23+/m1/s1
InChIKeyBVKHHURJGVCBIV-LLBVYWAGSA-O
XLogP2.30
TPSA128.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.57
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[(1R)-1-(3,4-difluorophenyl)propyl]-2-N-methyl-2-N-(2-methyl-1H-pyrazol-2-ium-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-(3,4-difluorophenyl)propyl]-2-N-methyl-2-N-(2-methyl-1H-pyrazol-2-ium-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-(3,4-difluorophenyl)propyl]-2-N-methyl-2-N-(2-methyl-1H-pyrazol-2-ium-3-yl)-4-oxoazetidine-1,2-dicarboxamide (CID 161209718) is (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[(1R)-1-(3,4-difluorophenyl)propyl]-2-N-methyl-2-N-(2-methyl-1H-pyrazol-2-ium-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-(3,4-difluorophenyl)propyl]-2-N-methyl-2-N-(2-methyl-1H-pyrazol-2-ium-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-(3,4-difluorophenyl)propyl]-2-N-methyl-2-N-(2-methyl-1H-pyrazol-2-ium-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)c1cc[nH][n+]1C)c1ccc(F)c(F)c1.
What is the InChIKey of (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[(1R)-1-(3,4-difluorophenyl)propyl]-2-N-methyl-2-N-(2-methyl-1H-pyrazol-2-ium-3-yl)-4-oxoazetidine-1,2-dicarboxamide?
The InChIKey is BVKHHURJGVCBIV-LLBVYWAGSA-O. The full InChI is InChI=1S/C26H29F2N7O3/c1-5-20(16-6-7-18(27)19(28)13-16)32-26(38)35-23(25(37)33(3)22-8-9-30-34(22)4)17(24(35)36)11-15-10-14(2)31-21(29)12-15/h6-10,12-13,17,20,23H,5,11H2,1-4H3,(H3,29,31,32,38)/p+1/t17-,20-,23+/m1/s1.
What are the key properties of (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[(1R)-1-(3,4-difluorophenyl)propyl]-2-N-methyl-2-N-(2-methyl-1H-pyrazol-2-ium-3-yl)-4-oxoazetidine-1,2-dicarboxamide?
(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-N-[(1R)-1-(3,4-difluorophenyl)propyl]-2-N-methyl-2-N-(2-methyl-1H-pyrazol-2-ium-3-yl)-4-oxoazetidine-1,2-dicarboxamide has a molecular weight of 526.57 g/mol, XLogP of 2.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 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-(3,4-difluorophenyl)propyl]-2-N-methyl-2-N-(2-methyl-1H-pyrazol-2-ium-3-yl)-4-oxoazetidine-1,2-dicarboxamide is sourced from PubChem (CID 161209718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).