2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid

C31H29FN8O3 — CID 134611027

IUPAC2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCn1cncc1Cn1c(CN2CCN(c3cccc(OCc4ccc(C#N)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C31H29FN8O3/c1-37-20-34-16-24(37)17-40-27-14-22(31(41)42)7-8-26(27)35-29(40)18-38-9-11-39(12-10-38)28-3-2-4-30(36-28)43-19-23-6-5-21(15-33)13-25(23)32/h2-8,13-14,16,20H,9-12,17-19H2,1H3,(H,41,42)
InChIKeyUKUDXTCSFFALTE-UHFFFAOYSA-N
MW580.62 g/mol
LogP3.82
Rot. Bonds9

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 134611027) has the molecular formula C31H29FN8O3 and a molecular weight of 580.62 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
PubChem CID134611027
Molecular FormulaC31H29FN8O3
Molecular Weight580.62 g/mol
Exact Mass580.23
IUPAC Name2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCn1cncc1Cn1c(CN2CCN(c3cccc(OCc4ccc(C#N)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C31H29FN8O3/c1-37-20-34-16-24(37)17-40-27-14-22(31(41)42)7-8-26(27)35-29(40)18-38-9-11-39(12-10-38)28-3-2-4-30(36-28)43-19-23-6-5-21(15-33)13-25(23)32/h2-8,13-14,16,20H,9-12,17-19H2,1H3,(H,41,42)
InChIKeyUKUDXTCSFFALTE-UHFFFAOYSA-N
XLogP3.82
TPSA125.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.62
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (CID 134611027) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is Cn1cncc1Cn1c(CN2CCN(c3cccc(OCc4ccc(C#N)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
The InChIKey is UKUDXTCSFFALTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN8O3/c1-37-20-34-16-24(37)17-40-27-14-22(31(41)42)7-8-26(27)35-29(40)18-38-9-11-39(12-10-38)28-3-2-4-30(36-28)43-19-23-6-5-21(15-33)13-25(23)32/h2-8,13-14,16,20H,9-12,17-19H2,1H3,(H,41,42).
What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 580.62 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 134611027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).