2-[2-[4-[[4-[6-(carboxymethyl)-1H-benzimidazol-2-yl]-2-fluorophenyl]carbamoylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetic acid

C31H22F2N6O5 — CID 135341091

IUPAC2-[2-[4-[[4-[6-(carboxymethyl)-1H-benzimidazol-2-yl]-2-fluorophenyl]carbamoylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetic acid
SMILESO=C(O)Cc1ccc2nc(-c3ccc(NC(=O)Nc4ccc(-c5nc6ccc(CC(=O)O)cc6[nH]5)cc4F)c(F)c3)[nH]c2c1
InChIInChI=1S/C31H22F2N6O5/c32-19-13-17(29-34-23-5-1-15(11-27(40)41)9-25(23)36-29)3-7-21(19)38-31(44)39-22-8-4-18(14-20(22)33)30-35-24-6-2-16(12-28(42)43)10-26(24)37-30/h1-10,13-14H,11-12H2,(H,34,36)(H,35,37)(H,40,41)(H,42,43)(H2,38,39,44)
InChIKeyAJZXMZQZFJABCU-UHFFFAOYSA-N
MW596.55 g/mol
LogP5.95
Rot. Bonds8

About 2-[2-[4-[[4-[6-(carboxymethyl)-1H-benzimidazol-2-yl]-2-fluorophenyl]carbamoylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetic acid

2-[2-[4-[[4-[6-(carboxymethyl)-1H-benzimidazol-2-yl]-2-fluorophenyl]carbamoylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetic acid (PubChem CID 135341091) has the molecular formula C31H22F2N6O5 and a molecular weight of 596.55 g/mol. Its IUPAC name is 2-[2-[4-[[4-[6-(carboxymethyl)-1H-benzimidazol-2-yl]-2-fluorophenyl]carbamoylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[[4-[6-(carboxymethyl)-1H-benzimidazol-2-yl]-2-fluorophenyl]carbamoylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetic acid
PubChem CID135341091
Molecular FormulaC31H22F2N6O5
Molecular Weight596.55 g/mol
Exact Mass596.16
IUPAC Name2-[2-[4-[[4-[6-(carboxymethyl)-1H-benzimidazol-2-yl]-2-fluorophenyl]carbamoylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetic acid
SMILESO=C(O)Cc1ccc2nc(-c3ccc(NC(=O)Nc4ccc(-c5nc6ccc(CC(=O)O)cc6[nH]5)cc4F)c(F)c3)[nH]c2c1
InChIInChI=1S/C31H22F2N6O5/c32-19-13-17(29-34-23-5-1-15(11-27(40)41)9-25(23)36-29)3-7-21(19)38-31(44)39-22-8-4-18(14-20(22)33)30-35-24-6-2-16(12-28(42)43)10-26(24)37-30/h1-10,13-14H,11-12H2,(H,34,36)(H,35,37)(H,40,41)(H,42,43)(H2,38,39,44)
InChIKeyAJZXMZQZFJABCU-UHFFFAOYSA-N
XLogP5.95
TPSA173.09 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500596.55
LogP ≤ 55.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[4-[6-(carboxymethyl)-1H-benzimidazol-2-yl]-2-fluorophenyl]carbamoylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[4-[[4-[6-(carboxymethyl)-1H-benzimidazol-2-yl]-2-fluorophenyl]carbamoylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetic acid (CID 135341091) is 2-[2-[4-[[4-[6-(carboxymethyl)-1H-benzimidazol-2-yl]-2-fluorophenyl]carbamoylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-[[4-[6-(carboxymethyl)-1H-benzimidazol-2-yl]-2-fluorophenyl]carbamoylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[4-[[4-[6-(carboxymethyl)-1H-benzimidazol-2-yl]-2-fluorophenyl]carbamoylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetic acid is O=C(O)Cc1ccc2nc(-c3ccc(NC(=O)Nc4ccc(-c5nc6ccc(CC(=O)O)cc6[nH]5)cc4F)c(F)c3)[nH]c2c1.
What is the InChIKey of 2-[2-[4-[[4-[6-(carboxymethyl)-1H-benzimidazol-2-yl]-2-fluorophenyl]carbamoylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetic acid?
The InChIKey is AJZXMZQZFJABCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F2N6O5/c32-19-13-17(29-34-23-5-1-15(11-27(40)41)9-25(23)36-29)3-7-21(19)38-31(44)39-22-8-4-18(14-20(22)33)30-35-24-6-2-16(12-28(42)43)10-26(24)37-30/h1-10,13-14H,11-12H2,(H,34,36)(H,35,37)(H,40,41)(H,42,43)(H2,38,39,44).
What are the key properties of 2-[2-[4-[[4-[6-(carboxymethyl)-1H-benzimidazol-2-yl]-2-fluorophenyl]carbamoylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetic acid?
2-[2-[4-[[4-[6-(carboxymethyl)-1H-benzimidazol-2-yl]-2-fluorophenyl]carbamoylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetic acid has a molecular weight of 596.55 g/mol, XLogP of 5.95, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[4-[6-(carboxymethyl)-1H-benzimidazol-2-yl]-2-fluorophenyl]carbamoylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetic acid is sourced from PubChem (CID 135341091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).