4-[[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]amino]methyl]benzoic acid

C25H18ClN5O2 — CID 71730102

IUPAC4-[[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2ccc(-c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cn3)cn2)cc1
InChIInChI=1S/C25H18ClN5O2/c26-19-7-9-21-22(11-19)31-24(30-21)18-5-8-20(27-14-18)17-6-10-23(29-13-17)28-12-15-1-3-16(4-2-15)25(32)33/h1-11,13-14H,12H2,(H,28,29)(H,30,31)(H,32,33)
InChIKeyKMRKVWIQPVPEED-UHFFFAOYSA-N
MW455.91 g/mol
LogP5.65
Rot. Bonds6

About 4-[[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]amino]methyl]benzoic acid

4-[[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]amino]methyl]benzoic acid (PubChem CID 71730102) has the molecular formula C25H18ClN5O2 and a molecular weight of 455.91 g/mol. Its IUPAC name is 4-[[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]amino]methyl]benzoic acid
PubChem CID71730102
Molecular FormulaC25H18ClN5O2
Molecular Weight455.91 g/mol
Exact Mass455.11
IUPAC Name4-[[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2ccc(-c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cn3)cn2)cc1
InChIInChI=1S/C25H18ClN5O2/c26-19-7-9-21-22(11-19)31-24(30-21)18-5-8-20(27-14-18)17-6-10-23(29-13-17)28-12-15-1-3-16(4-2-15)25(32)33/h1-11,13-14H,12H2,(H,28,29)(H,30,31)(H,32,33)
InChIKeyKMRKVWIQPVPEED-UHFFFAOYSA-N
XLogP5.65
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.91
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]amino]methyl]benzoic acid (CID 71730102) is 4-[[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNc2ccc(-c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cn3)cn2)cc1.
What is the InChIKey of 4-[[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]amino]methyl]benzoic acid?
The InChIKey is KMRKVWIQPVPEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN5O2/c26-19-7-9-21-22(11-19)31-24(30-21)18-5-8-20(27-14-18)17-6-10-23(29-13-17)28-12-15-1-3-16(4-2-15)25(32)33/h1-11,13-14H,12H2,(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 4-[[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]amino]methyl]benzoic acid?
4-[[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]amino]methyl]benzoic acid has a molecular weight of 455.91 g/mol, XLogP of 5.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]amino]methyl]benzoic acid is sourced from PubChem (CID 71730102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).