3-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]carbamoylamino]benzoic acid

C27H24FN5O5 — CID 22255258

IUPAC3-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]carbamoylamino]benzoic acid
SMILESCC1(NC(=O)Nc2cccc(C(=O)O)c2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)OC1
InChIInChI=1S/C27H24FN5O5/c1-27(33-26(36)30-20-4-2-3-18(13-20)24(34)35)14-37-25(38-15-27)23-31-21(16-5-7-19(28)8-6-16)22(32-23)17-9-11-29-12-10-17/h2-13,25H,14-15H2,1H3,(H,31,32)(H,34,35)(H2,30,33,36)
InChIKeyBHELYDCXWJBSAE-UHFFFAOYSA-N
MW517.52 g/mol
LogP4.60
Rot. Bonds6

About 3-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]carbamoylamino]benzoic acid

3-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]carbamoylamino]benzoic acid (PubChem CID 22255258) has the molecular formula C27H24FN5O5 and a molecular weight of 517.52 g/mol. Its IUPAC name is 3-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]carbamoylamino]benzoic acid
PubChem CID22255258
Molecular FormulaC27H24FN5O5
Molecular Weight517.52 g/mol
Exact Mass517.18
IUPAC Name3-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]carbamoylamino]benzoic acid
SMILESCC1(NC(=O)Nc2cccc(C(=O)O)c2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)OC1
InChIInChI=1S/C27H24FN5O5/c1-27(33-26(36)30-20-4-2-3-18(13-20)24(34)35)14-37-25(38-15-27)23-31-21(16-5-7-19(28)8-6-16)22(32-23)17-9-11-29-12-10-17/h2-13,25H,14-15H2,1H3,(H,31,32)(H,34,35)(H2,30,33,36)
InChIKeyBHELYDCXWJBSAE-UHFFFAOYSA-N
XLogP4.60
TPSA138.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.52
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]carbamoylamino]benzoic acid with MolForge

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Related Compounds

1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]urea
CID 22255459
N-[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]cyclohexanecarboxamide
CID 23592261
1-(4-fluorophenyl)-3-[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-1-sulfanylurea
CID 57251550
N-[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methanesulfonamide
CID 22255368
3-amino-2-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-methyl-3-oxopropanoic acid
CID 154441980
[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-pyrrolidin-1-ylmethanone
CID 22255208
1-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-3-pyridin-3-ylthiourea
CID 22254808
4-[2-(1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyridine
CID 22254794
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methanone
CID 22255190
(2-amino-2-oxo-1-phenylethyl) 2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate
CID 174554160
N-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]thiophene-2-sulfonamide
CID 23592265
N-[[2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide
CID 22255609

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]carbamoylamino]benzoic acid?
The IUPAC name of 3-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]carbamoylamino]benzoic acid (CID 22255258) is 3-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]carbamoylamino]benzoic acid.
What is the SMILES notation for 3-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]carbamoylamino]benzoic acid?
The canonical SMILES for 3-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]carbamoylamino]benzoic acid is CC1(NC(=O)Nc2cccc(C(=O)O)c2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)OC1.
What is the InChIKey of 3-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]carbamoylamino]benzoic acid?
The InChIKey is BHELYDCXWJBSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O5/c1-27(33-26(36)30-20-4-2-3-18(13-20)24(34)35)14-37-25(38-15-27)23-31-21(16-5-7-19(28)8-6-16)22(32-23)17-9-11-29-12-10-17/h2-13,25H,14-15H2,1H3,(H,31,32)(H,34,35)(H2,30,33,36).
What are the key properties of 3-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]carbamoylamino]benzoic acid?
3-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]carbamoylamino]benzoic acid has a molecular weight of 517.52 g/mol, XLogP of 4.60, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]carbamoylamino]benzoic acid is sourced from PubChem (CID 22255258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).