trans-(1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid

C25H25BrN4O3 — CID 90411013

IUPACtrans-(1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCn1ccc(COc2ccc3nc([C@@H]4[C@@H](C(=O)O)C4(C)C)n(Cc4ccc(Br)cc4)c3c2)n1
InChIInChI=1S/C25H25BrN4O3/c1-25(2)21(22(25)24(31)32)23-27-19-9-8-18(33-14-17-10-11-29(3)28-17)12-20(19)30(23)13-15-4-6-16(26)7-5-15/h4-12,21-22H,13-14H2,1-3H3,(H,31,32)/t21-,22-/m0/s1
InChIKeyJTKSTKYWRBMDLT-VXKWHMMOSA-N
MW509.40 g/mol
LogP4.98
Rot. Bonds7

About trans-(1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 90411013) has the molecular formula C25H25BrN4O3 and a molecular weight of 509.40 g/mol. Its IUPAC name is trans-(1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID90411013
Molecular FormulaC25H25BrN4O3
Molecular Weight509.40 g/mol
Exact Mass508.11
IUPAC Nametrans-(1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCn1ccc(COc2ccc3nc([C@@H]4[C@@H](C(=O)O)C4(C)C)n(Cc4ccc(Br)cc4)c3c2)n1
InChIInChI=1S/C25H25BrN4O3/c1-25(2)21(22(25)24(31)32)23-27-19-9-8-18(33-14-17-10-11-29(3)28-17)12-20(19)30(23)13-15-4-6-16(26)7-5-15/h4-12,21-22H,13-14H2,1-3H3,(H,31,32)/t21-,22-/m0/s1
InChIKeyJTKSTKYWRBMDLT-VXKWHMMOSA-N
XLogP4.98
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.40
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze trans-(1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 90411013) is trans-(1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid is Cn1ccc(COc2ccc3nc([C@@H]4[C@@H](C(=O)O)C4(C)C)n(Cc4ccc(Br)cc4)c3c2)n1.
What is the InChIKey of trans-(1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is JTKSTKYWRBMDLT-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H25BrN4O3/c1-25(2)21(22(25)24(31)32)23-27-19-9-8-18(33-14-17-10-11-29(3)28-17)12-20(19)30(23)13-15-4-6-16(26)7-5-15/h4-12,21-22H,13-14H2,1-3H3,(H,31,32)/t21-,22-/m0/s1.
What are the key properties of trans-(1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 509.40 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 90411013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).