4-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid

C23H26FN7O4 — CID 25183767

IUPAC4-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1cc(CNC(=O)c2cc(-c3nnn(CC4CCC(C(=O)O)CC4)n3)nc(C)n2)ccc1F
InChIInChI=1S/C23H26FN7O4/c1-13-26-18(21-28-30-31(29-21)12-14-3-6-16(7-4-14)23(33)34)10-19(27-13)22(32)25-11-15-5-8-17(24)20(9-15)35-2/h5,8-10,14,16H,3-4,6-7,11-12H2,1-2H3,(H,25,32)(H,33,34)
InChIKeyJQKCGAKOHQBZNZ-UHFFFAOYSA-N
MW483.50 g/mol
LogP2.41
Rot. Bonds8

About 4-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid

4-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 25183767) has the molecular formula C23H26FN7O4 and a molecular weight of 483.50 g/mol. Its IUPAC name is 4-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid
PubChem CID25183767
Molecular FormulaC23H26FN7O4
Molecular Weight483.50 g/mol
Exact Mass483.20
IUPAC Name4-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1cc(CNC(=O)c2cc(-c3nnn(CC4CCC(C(=O)O)CC4)n3)nc(C)n2)ccc1F
InChIInChI=1S/C23H26FN7O4/c1-13-26-18(21-28-30-31(29-21)12-14-3-6-16(7-4-14)23(33)34)10-19(27-13)22(32)25-11-15-5-8-17(24)20(9-15)35-2/h5,8-10,14,16H,3-4,6-7,11-12H2,1-2H3,(H,25,32)(H,33,34)
InChIKeyJQKCGAKOHQBZNZ-UHFFFAOYSA-N
XLogP2.41
TPSA145.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid (CID 25183767) is 4-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid is COc1cc(CNC(=O)c2cc(-c3nnn(CC4CCC(C(=O)O)CC4)n3)nc(C)n2)ccc1F.
What is the InChIKey of 4-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is JQKCGAKOHQBZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O4/c1-13-26-18(21-28-30-31(29-21)12-14-3-6-16(7-4-14)23(33)34)10-19(27-13)22(32)25-11-15-5-8-17(24)20(9-15)35-2/h5,8-10,14,16H,3-4,6-7,11-12H2,1-2H3,(H,25,32)(H,33,34).
What are the key properties of 4-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid?
4-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 483.50 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 25183767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).