2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-7-(1-methylpyrazol-4-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C34H33FN8O4 — CID 165112124

IUPAC2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-7-(1-methylpyrazol-4-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCn1cc(-c2cc(C(=O)O)cc3c2nc(CN2CCN(c4cccc(OCc5ccc(C#N)cc5F)n4)CC2)n3C[C@@H]2CCO2)cn1
InChIInChI=1S/C34H33FN8O4/c1-40-18-25(17-37-40)27-14-24(34(44)45)15-29-33(27)39-31(43(29)19-26-7-12-46-26)20-41-8-10-42(11-9-41)30-3-2-4-32(38-30)47-21-23-6-5-22(16-36)13-28(23)35/h2-6,13-15,17-18,26H,7-12,19-21H2,1H3,(H,44,45)/t26-/m0/s1
InChIKeyLUKCMJKRWABMSO-SANMLTNESA-N
MW636.69 g/mol
LogP4.23
Rot. Bonds10

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-7-(1-methylpyrazol-4-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-7-(1-methylpyrazol-4-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 165112124) has the molecular formula C34H33FN8O4 and a molecular weight of 636.69 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-7-(1-methylpyrazol-4-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-7-(1-methylpyrazol-4-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID165112124
Molecular FormulaC34H33FN8O4
Molecular Weight636.69 g/mol
Exact Mass636.26
IUPAC Name2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-7-(1-methylpyrazol-4-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCn1cc(-c2cc(C(=O)O)cc3c2nc(CN2CCN(c4cccc(OCc5ccc(C#N)cc5F)n4)CC2)n3C[C@@H]2CCO2)cn1
InChIInChI=1S/C34H33FN8O4/c1-40-18-25(17-37-40)27-14-24(34(44)45)15-29-33(27)39-31(43(29)19-26-7-12-46-26)20-41-8-10-42(11-9-41)30-3-2-4-32(38-30)47-21-23-6-5-22(16-36)13-28(23)35/h2-6,13-15,17-18,26H,7-12,19-21H2,1H3,(H,44,45)/t26-/m0/s1
InChIKeyLUKCMJKRWABMSO-SANMLTNESA-N
XLogP4.23
TPSA134.56 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.69
LogP ≤ 54.23
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]-7-(1-methylpyrazol-4-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]piperazin-1-yl]methyl]-7-(1-methylpyrazol-4-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 165112124) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-7-(1-methylpyrazol-4-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]piperazin-1-yl]methyl]-7-(1-methylpyrazol-4-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]piperazin-1-yl]methyl]-7-(1-methylpyrazol-4-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is Cn1cc(-c2cc(C(=O)O)cc3c2nc(CN2CCN(c4cccc(OCc5ccc(C#N)cc5F)n4)CC2)n3C[C@@H]2CCO2)cn1.
What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-7-(1-methylpyrazol-4-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is LUKCMJKRWABMSO-SANMLTNESA-N. The full InChI is InChI=1S/C34H33FN8O4/c1-40-18-25(17-37-40)27-14-24(34(44)45)15-29-33(27)39-31(43(29)19-26-7-12-46-26)20-41-8-10-42(11-9-41)30-3-2-4-32(38-30)47-21-23-6-5-22(16-36)13-28(23)35/h2-6,13-15,17-18,26H,7-12,19-21H2,1H3,(H,44,45)/t26-/m0/s1.
What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-7-(1-methylpyrazol-4-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-7-(1-methylpyrazol-4-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 636.69 g/mol, XLogP of 4.23, 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]-7-(1-methylpyrazol-4-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 165112124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).