(2S,5S)-5-[[5-[2-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylic acid

C22H23FN6O6 — CID 68727264

IUPAC(2S,5S)-5-[[5-[2-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylic acid
SMILESCOc1cc(CNC(=O)c2cc(-c3nnn(C[C@H]4CO[C@H](C(=O)O)CO4)n3)cc(C)n2)ccc1F
InChIInChI=1S/C22H23FN6O6/c1-12-5-14(20-26-28-29(27-20)9-15-10-35-19(11-34-15)22(31)32)7-17(25-12)21(30)24-8-13-3-4-16(23)18(6-13)33-2/h3-7,15,19H,8-11H2,1-2H3,(H,24,30)(H,31,32)/t15-,19-/m0/s1
InChIKeyPFZGZOLVRMAJNU-KXBFYZLASA-N
MW486.46 g/mol
LogP0.99
Rot. Bonds8

About (2S,5S)-5-[[5-[2-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylic acid

(2S,5S)-5-[[5-[2-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylic acid (PubChem CID 68727264) has the molecular formula C22H23FN6O6 and a molecular weight of 486.46 g/mol. Its IUPAC name is (2S,5S)-5-[[5-[2-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-5-[[5-[2-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylic acid
PubChem CID68727264
Molecular FormulaC22H23FN6O6
Molecular Weight486.46 g/mol
Exact Mass486.17
IUPAC Name(2S,5S)-5-[[5-[2-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylic acid
SMILESCOc1cc(CNC(=O)c2cc(-c3nnn(C[C@H]4CO[C@H](C(=O)O)CO4)n3)cc(C)n2)ccc1F
InChIInChI=1S/C22H23FN6O6/c1-12-5-14(20-26-28-29(27-20)9-15-10-35-19(11-34-15)22(31)32)7-17(25-12)21(30)24-8-13-3-4-16(23)18(6-13)33-2/h3-7,15,19H,8-11H2,1-2H3,(H,24,30)(H,31,32)/t15-,19-/m0/s1
InChIKeyPFZGZOLVRMAJNU-KXBFYZLASA-N
XLogP0.99
TPSA150.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.46
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S,5S)-5-[[5-[2-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylic acid with MolForge

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Related Compounds

N-[(4-fluoro-3-methoxyphenyl)methyl]-4-[2-[[(1R,3S)-3-hydroxycyclopentyl]methyl]tetrazol-5-yl]-6-methylpyridine-2-carboxamide
CID 70268715
4-[2-[[4-(aminomethyl)cyclohexyl]methyl]tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide
CID 68744699
N-[(4-fluoro-3-methoxyphenyl)methyl]-4-[2-[(2S)-3-hydroxy-2-methylpropyl]tetrazol-5-yl]-6-methylpyridine-2-carboxamide
CID 70268582
N-[(4-fluoro-3-methoxyphenyl)methyl]-4-[2-[[4-[(2-iodoacetyl)amino]cyclohexyl]methyl]tetrazol-5-yl]-6-methylpyridine-2-carboxamide
CID 70268221
6-[2-[[(2S)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 25183764
[2-[(3R)-3-[[5-[2-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl] acetate
CID 143754367
N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[2-[[(2S)-morpholin-2-yl]methyl]tetrazol-5-yl]pyrimidine-4-carboxamide
CID 68777056
methyl (2S,5R)-5-[[5-[6-[(3-bromo-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylate
CID 90993165
N-[(4-fluoro-3-methoxyphenyl)methyl]-6-methyl-4-(1-methyl-1,2,4-triazol-3-yl)pyridine-2-carboxamide
CID 143754100
4-[1-[(4-aminocyclohexyl)methyl]-1,2,4-triazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide
CID 68796737
4-[2-[[(2S)-5-(2-hydroxypropan-2-yl)-5-methyl-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide
CID 143754289
6-[2-[[(1S,3R)-3-acetamidocyclopentyl]methyl]tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 68776666

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[[5-[2-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylic acid?
The IUPAC name of (2S,5S)-5-[[5-[2-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylic acid (CID 68727264) is (2S,5S)-5-[[5-[2-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylic acid.
What is the SMILES notation for (2S,5S)-5-[[5-[2-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylic acid?
The canonical SMILES for (2S,5S)-5-[[5-[2-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylic acid is COc1cc(CNC(=O)c2cc(-c3nnn(C[C@H]4CO[C@H](C(=O)O)CO4)n3)cc(C)n2)ccc1F.
What is the InChIKey of (2S,5S)-5-[[5-[2-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylic acid?
The InChIKey is PFZGZOLVRMAJNU-KXBFYZLASA-N. The full InChI is InChI=1S/C22H23FN6O6/c1-12-5-14(20-26-28-29(27-20)9-15-10-35-19(11-34-15)22(31)32)7-17(25-12)21(30)24-8-13-3-4-16(23)18(6-13)33-2/h3-7,15,19H,8-11H2,1-2H3,(H,24,30)(H,31,32)/t15-,19-/m0/s1.
What are the key properties of (2S,5S)-5-[[5-[2-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylic acid?
(2S,5S)-5-[[5-[2-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylic acid has a molecular weight of 486.46 g/mol, XLogP of 0.99, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[[5-[2-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylic acid is sourced from PubChem (CID 68727264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).