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

C31H30FN9O3 — CID 134611069

IUPAC2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[(3-ethyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCCn1nncc1Cn1c(CN2CCN(c3cccc(OCc4ccc(C#N)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C31H30FN9O3/c1-2-41-24(17-34-37-41)18-40-27-15-22(31(42)43)8-9-26(27)35-29(40)19-38-10-12-39(13-11-38)28-4-3-5-30(36-28)44-20-23-7-6-21(16-33)14-25(23)32/h3-9,14-15,17H,2,10-13,18-20H2,1H3,(H,42,43)
InChIKeyMEILDZONVGDFNF-UHFFFAOYSA-N
MW595.64 g/mol
LogP3.70
Rot. Bonds10

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

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[(3-ethyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 134611069) has the molecular formula C31H30FN9O3 and a molecular weight of 595.64 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[(3-ethyltriazol-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-ethyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid
PubChem CID134611069
Molecular FormulaC31H30FN9O3
Molecular Weight595.64 g/mol
Exact Mass595.25
IUPAC Name2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[(3-ethyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCCn1nncc1Cn1c(CN2CCN(c3cccc(OCc4ccc(C#N)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C31H30FN9O3/c1-2-41-24(17-34-37-41)18-40-27-15-22(31(42)43)8-9-26(27)35-29(40)19-38-10-12-39(13-11-38)28-4-3-5-30(36-28)44-20-23-7-6-21(16-33)14-25(23)32/h3-9,14-15,17H,2,10-13,18-20H2,1H3,(H,42,43)
InChIKeyMEILDZONVGDFNF-UHFFFAOYSA-N
XLogP3.70
TPSA138.22 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.64
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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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-ethyltriazol-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-ethyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid (CID 134611069) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[(3-ethyltriazol-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-ethyltriazol-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-ethyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid is CCn1nncc1Cn1c(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-ethyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
The InChIKey is MEILDZONVGDFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN9O3/c1-2-41-24(17-34-37-41)18-40-27-15-22(31(42)43)8-9-26(27)35-29(40)19-38-10-12-39(13-11-38)28-4-3-5-30(36-28)44-20-23-7-6-21(16-33)14-25(23)32/h3-9,14-15,17H,2,10-13,18-20H2,1H3,(H,42,43).
What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[(3-ethyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[(3-ethyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 595.64 g/mol, XLogP of 3.70, 10 rotatable bonds, 1 hydrogen bond donors, and 11 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-ethyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 134611069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).