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

C35H34FN7O4 — CID 165112123

IUPAC2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-(1-methylpyrazol-4-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCn1cc(-c2cc(C(=O)O)cc3c2nc(CN2CCC(c4cccc(OCc5ccc(C#N)cc5F)n4)CC2)n3C[C@@H]2CCO2)cn1
InChIInChI=1S/C35H34FN7O4/c1-41-18-26(17-38-41)28-14-25(35(44)45)15-31-34(28)40-32(43(31)19-27-9-12-46-27)20-42-10-7-23(8-11-42)30-3-2-4-33(39-30)47-21-24-6-5-22(16-37)13-29(24)36/h2-6,13-15,17-18,23,27H,7-12,19-21H2,1H3,(H,44,45)/t27-/m0/s1
InChIKeyVCSMXROPOHPLBR-MHZLTWQESA-N
MW635.70 g/mol
LogP5.29
Rot. Bonds10

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-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]piperidin-1-yl]methyl]-7-(1-methylpyrazol-4-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 165112123) 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]-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]piperidin-1-yl]methyl]-7-(1-methylpyrazol-4-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID165112123
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]-7-(1-methylpyrazol-4-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCn1cc(-c2cc(C(=O)O)cc3c2nc(CN2CCC(c4cccc(OCc5ccc(C#N)cc5F)n4)CC2)n3C[C@@H]2CCO2)cn1
InChIInChI=1S/C35H34FN7O4/c1-41-18-26(17-38-41)28-14-25(35(44)45)15-31-34(28)40-32(43(31)19-27-9-12-46-27)20-42-10-7-23(8-11-42)30-3-2-4-33(39-30)47-21-24-6-5-22(16-37)13-29(24)36/h2-6,13-15,17-18,23,27H,7-12,19-21H2,1H3,(H,44,45)/t27-/m0/s1
InChIKeyVCSMXROPOHPLBR-MHZLTWQESA-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

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

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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]-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]piperidin-1-yl]methyl]-7-(1-methylpyrazol-4-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 165112123) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-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]piperidin-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]piperidin-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(CN2CCC(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]piperidin-1-yl]methyl]-7-(1-methylpyrazol-4-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is VCSMXROPOHPLBR-MHZLTWQESA-N. The full InChI is InChI=1S/C35H34FN7O4/c1-41-18-26(17-38-41)28-14-25(35(44)45)15-31-34(28)40-32(43(31)19-27-9-12-46-27)20-42-10-7-23(8-11-42)30-3-2-4-33(39-30)47-21-24-6-5-22(16-37)13-29(24)36/h2-6,13-15,17-18,23,27H,7-12,19-21H2,1H3,(H,44,45)/t27-/m0/s1.
What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-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]piperidin-1-yl]methyl]-7-(1-methylpyrazol-4-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]-7-(1-methylpyrazol-4-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 165112123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).