3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid

C29H27F3N6O4 — CID 150208862

IUPAC3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CC=C(c4ccnc(OCc5ccc(C(F)(F)F)nc5)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C29H27F3N6O4/c30-29(31,32)25-4-1-18(14-34-25)17-42-28-33-9-5-22(36-28)19-6-10-37(11-7-19)16-26-35-23-3-2-20(27(39)40)13-24(23)38(26)15-21-8-12-41-21/h1-6,9,13-14,21H,7-8,10-12,15-17H2,(H,39,40)/t21-/m0/s1
InChIKeyFRBFORAXPASAQQ-NRFANRHFSA-N
MW580.57 g/mol
LogP4.60
Rot. Bonds9

About 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid

3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 150208862) has the molecular formula C29H27F3N6O4 and a molecular weight of 580.57 g/mol. Its IUPAC name is 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID150208862
Molecular FormulaC29H27F3N6O4
Molecular Weight580.57 g/mol
Exact Mass580.20
IUPAC Name3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CC=C(c4ccnc(OCc5ccc(C(F)(F)F)nc5)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C29H27F3N6O4/c30-29(31,32)25-4-1-18(14-34-25)17-42-28-33-9-5-22(36-28)19-6-10-37(11-7-19)16-26-35-23-3-2-20(27(39)40)13-24(23)38(26)15-21-8-12-41-21/h1-6,9,13-14,21H,7-8,10-12,15-17H2,(H,39,40)/t21-/m0/s1
InChIKeyFRBFORAXPASAQQ-NRFANRHFSA-N
XLogP4.60
TPSA115.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.57
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-(pyrazin-2-ylmethoxy)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 152664367
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 155090403
2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 155612976
2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid
CID 164760742
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-[[4-(triazol-2-yl)phenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylate
CID 155090418
2-[[4-[6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 177129295
3-(oxetan-2-ylmethyl)-2-[[4-[6-[[3-(trifluoromethyl)phenyl]methoxy]-1,2-dihydropyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 155299072
2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-1H-imidazo[4,5-c]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 155090420
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-4-phenyl-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 150530483
2-[[4-[6-[(4-methoxyphenyl)methoxy]-1,2-dihydropyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 155299070
2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 155190506
methyl 2-[[4-[6-[(4-acetyl-3-methoxyphenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 167015931

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid (CID 150208862) is 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CC=C(c4ccnc(OCc5ccc(C(F)(F)F)nc5)n4)CC3)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is FRBFORAXPASAQQ-NRFANRHFSA-N. The full InChI is InChI=1S/C29H27F3N6O4/c30-29(31,32)25-4-1-18(14-34-25)17-42-28-33-9-5-22(36-28)19-6-10-37(11-7-19)16-26-35-23-3-2-20(27(39)40)13-24(23)38(26)15-21-8-12-41-21/h1-6,9,13-14,21H,7-8,10-12,15-17H2,(H,39,40)/t21-/m0/s1.
What are the key properties of 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid?
3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 580.57 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 150208862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).