2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid

C27H31FN4O2 — CID 62705036

IUPAC2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(-c3nc4ccc(C(C)(C)C)cc4[nH]3)cc2F)c(CC)c1CC(=O)O
InChIInChI=1S/C27H31FN4O2/c1-6-21-19(14-25(33)34)24(7-2)32(31-21)15-17-9-8-16(12-20(17)28)26-29-22-11-10-18(27(3,4)5)13-23(22)30-26/h8-13H,6-7,14-15H2,1-5H3,(H,29,30)(H,33,34)
InChIKeySSLQJTWGTXGRCI-UHFFFAOYSA-N
MW462.57 g/mol
LogP5.66
Rot. Bonds7

About 2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid

2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (PubChem CID 62705036) has the molecular formula C27H31FN4O2 and a molecular weight of 462.57 g/mol. Its IUPAC name is 2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
PubChem CID62705036
Molecular FormulaC27H31FN4O2
Molecular Weight462.57 g/mol
Exact Mass462.24
IUPAC Name2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(-c3nc4ccc(C(C)(C)C)cc4[nH]3)cc2F)c(CC)c1CC(=O)O
InChIInChI=1S/C27H31FN4O2/c1-6-21-19(14-25(33)34)24(7-2)32(31-21)15-17-9-8-16(12-20(17)28)26-29-22-11-10-18(27(3,4)5)13-23(22)30-26/h8-13H,6-7,14-15H2,1-5H3,(H,29,30)(H,33,34)
InChIKeySSLQJTWGTXGRCI-UHFFFAOYSA-N
XLogP5.66
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (CID 62705036) is 2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(-c3nc4ccc(C(C)(C)C)cc4[nH]3)cc2F)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The InChIKey is SSLQJTWGTXGRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O2/c1-6-21-19(14-25(33)34)24(7-2)32(31-21)15-17-9-8-16(12-20(17)28)26-29-22-11-10-18(27(3,4)5)13-23(22)30-26/h8-13H,6-7,14-15H2,1-5H3,(H,29,30)(H,33,34).
What are the key properties of 2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid has a molecular weight of 462.57 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 62705036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).