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

C32H30FN7O3 — CID 134611120

IUPAC2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCn1cncc1Cn1c(CN2CCC(c3cccc(OCc4ccc(C#N)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C32H30FN7O3/c1-38-20-35-16-25(38)17-40-29-14-23(32(41)42)7-8-28(29)36-30(40)18-39-11-9-22(10-12-39)27-3-2-4-31(37-27)43-19-24-6-5-21(15-34)13-26(24)33/h2-8,13-14,16,20,22H,9-12,17-19H2,1H3,(H,41,42)
InChIKeyHUKCENNLWBEOOS-UHFFFAOYSA-N
MW579.64 g/mol
LogP4.88
Rot. Bonds9

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

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 134611120) has the molecular formula C32H30FN7O3 and a molecular weight of 579.64 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-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]piperidin-1-yl]methyl]-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
PubChem CID134611120
Molecular FormulaC32H30FN7O3
Molecular Weight579.64 g/mol
Exact Mass579.24
IUPAC Name2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCn1cncc1Cn1c(CN2CCC(c3cccc(OCc4ccc(C#N)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C32H30FN7O3/c1-38-20-35-16-25(38)17-40-29-14-23(32(41)42)7-8-28(29)36-30(40)18-39-11-9-22(10-12-39)27-3-2-4-31(37-27)43-19-24-6-5-21(15-34)13-26(24)33/h2-8,13-14,16,20,22H,9-12,17-19H2,1H3,(H,41,42)
InChIKeyHUKCENNLWBEOOS-UHFFFAOYSA-N
XLogP4.88
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.64
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-methylimidazol-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-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (CID 134611120) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-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]piperidin-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]piperidin-1-yl]methyl]-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is Cn1cncc1Cn1c(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-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
The InChIKey is HUKCENNLWBEOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN7O3/c1-38-20-35-16-25(38)17-40-29-14-23(32(41)42)7-8-28(29)36-30(40)18-39-11-9-22(10-12-39)27-3-2-4-31(37-27)43-19-24-6-5-21(15-34)13-26(24)33/h2-8,13-14,16,20,22H,9-12,17-19H2,1H3,(H,41,42).
What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 579.64 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 134611120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).