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

C32H31FN8O3 — CID 134611094

IUPAC2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-ethyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCCn1nncc1Cn1c(CN2CCC(c3cccc(OCc4ccc(C#N)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C32H31FN8O3/c1-2-41-25(17-35-38-41)18-40-29-15-23(32(42)43)8-9-28(29)36-30(40)19-39-12-10-22(11-13-39)27-4-3-5-31(37-27)44-20-24-7-6-21(16-34)14-26(24)33/h3-9,14-15,17,22H,2,10-13,18-20H2,1H3,(H,42,43)
InChIKeySUDUVYVOAWVFQI-UHFFFAOYSA-N
MW594.65 g/mol
LogP4.76
Rot. Bonds10

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

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-ethyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 134611094) has the molecular formula C32H31FN8O3 and a molecular weight of 594.65 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-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]piperidin-1-yl]methyl]-3-[(3-ethyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid
PubChem CID134611094
Molecular FormulaC32H31FN8O3
Molecular Weight594.65 g/mol
Exact Mass594.25
IUPAC Name2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-ethyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCCn1nncc1Cn1c(CN2CCC(c3cccc(OCc4ccc(C#N)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C32H31FN8O3/c1-2-41-25(17-35-38-41)18-40-29-15-23(32(42)43)8-9-28(29)36-30(40)19-39-12-10-22(11-13-39)27-4-3-5-31(37-27)44-20-24-7-6-21(16-34)14-26(24)33/h3-9,14-15,17,22H,2,10-13,18-20H2,1H3,(H,42,43)
InChIKeySUDUVYVOAWVFQI-UHFFFAOYSA-N
XLogP4.76
TPSA134.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.65
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-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]piperidin-1-yl]methyl]-3-[(3-ethyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid (CID 134611094) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-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]piperidin-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]piperidin-1-yl]methyl]-3-[(3-ethyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid is CCn1nncc1Cn1c(CN2CCC(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]piperidin-1-yl]methyl]-3-[(3-ethyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
The InChIKey is SUDUVYVOAWVFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN8O3/c1-2-41-25(17-35-38-41)18-40-29-15-23(32(42)43)8-9-28(29)36-30(40)19-39-12-10-22(11-13-39)27-4-3-5-31(37-27)44-20-24-7-6-21(16-34)14-26(24)33/h3-9,14-15,17,22H,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]piperidin-1-yl]methyl]-3-[(3-ethyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-ethyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 594.65 g/mol, XLogP of 4.76, 10 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]piperidin-1-yl]methyl]-3-[(3-ethyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 134611094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).