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

C35H34FN7O4 — CID 163370743

IUPAC2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-(1-methylpyrazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCn1ccc(-c2cc3nc(CN4CCC(c5cccc(OCc6ccc(C#N)cc6F)n5)CC4)n(C[C@@H]4CCO4)c3cc2C(=O)O)n1
InChIInChI=1S/C35H34FN7O4/c1-41-11-9-30(40-41)26-16-31-32(17-27(26)35(44)45)43(19-25-10-14-46-25)33(38-31)20-42-12-7-23(8-13-42)29-3-2-4-34(39-29)47-21-24-6-5-22(18-37)15-28(24)36/h2-6,9,11,15-17,23,25H,7-8,10,12-14,19-21H2,1H3,(H,44,45)/t25-/m0/s1
InChIKeyHRQACMLHJQHVGK-VWLOTQADSA-N
MW635.70 g/mol
LogP5.29
Rot. Bonds10

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

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-(1-methylpyrazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 163370743) has the molecular formula C35H34FN7O4 and a molecular weight of 635.70 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-(1-methylpyrazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-(1-methylpyrazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID163370743
Molecular FormulaC35H34FN7O4
Molecular Weight635.70 g/mol
Exact Mass635.27
IUPAC Name2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-(1-methylpyrazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCn1ccc(-c2cc3nc(CN4CCC(c5cccc(OCc6ccc(C#N)cc6F)n5)CC4)n(C[C@@H]4CCO4)c3cc2C(=O)O)n1
InChIInChI=1S/C35H34FN7O4/c1-41-11-9-30(40-41)26-16-31-32(17-27(26)35(44)45)43(19-25-10-14-46-25)33(38-31)20-42-12-7-23(8-13-42)29-3-2-4-34(39-29)47-21-24-6-5-22(18-37)15-28(24)36/h2-6,9,11,15-17,23,25H,7-8,10,12-14,19-21H2,1H3,(H,44,45)/t25-/m0/s1
InChIKeyHRQACMLHJQHVGK-VWLOTQADSA-N
XLogP5.29
TPSA131.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.70
LogP ≤ 55.29
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]-6-(1-methylpyrazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-(1-methylpyrazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 163370743) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-(1-methylpyrazol-3-yl)-3-[[(2S)-oxetan-2-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]-6-(1-methylpyrazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-(1-methylpyrazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is Cn1ccc(-c2cc3nc(CN4CCC(c5cccc(OCc6ccc(C#N)cc6F)n5)CC4)n(C[C@@H]4CCO4)c3cc2C(=O)O)n1.
What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-(1-methylpyrazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is HRQACMLHJQHVGK-VWLOTQADSA-N. The full InChI is InChI=1S/C35H34FN7O4/c1-41-11-9-30(40-41)26-16-31-32(17-27(26)35(44)45)43(19-25-10-14-46-25)33(38-31)20-42-12-7-23(8-13-42)29-3-2-4-34(39-29)47-21-24-6-5-22(18-37)15-28(24)36/h2-6,9,11,15-17,23,25H,7-8,10,12-14,19-21H2,1H3,(H,44,45)/t25-/m0/s1.
What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-(1-methylpyrazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-(1-methylpyrazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 635.70 g/mol, XLogP of 5.29, 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]-6-(1-methylpyrazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 163370743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).