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

C30H28F3N5O4 — CID 150577460

IUPAC3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-[[4-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CC=C(c4cccc(OCc5cnccc5C(F)(F)F)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C30H28F3N5O4/c31-30(32,33)23-6-10-34-15-21(23)18-42-28-3-1-2-24(36-28)19-7-11-37(12-8-19)17-27-35-25-5-4-20(29(39)40)14-26(25)38(27)16-22-9-13-41-22/h1-7,10,14-15,22H,8-9,11-13,16-18H2,(H,39,40)/t22-/m0/s1
InChIKeyINCRYDPHENRXFQ-QFIPXVFZSA-N
MW579.58 g/mol
LogP5.20
Rot. Bonds9

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

3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-[[4-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 150577460) has the molecular formula C30H28F3N5O4 and a molecular weight of 579.58 g/mol. Its IUPAC name is 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-[[4-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-[[4-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID150577460
Molecular FormulaC30H28F3N5O4
Molecular Weight579.58 g/mol
Exact Mass579.21
IUPAC Name3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-[[4-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CC=C(c4cccc(OCc5cnccc5C(F)(F)F)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C30H28F3N5O4/c31-30(32,33)23-6-10-34-15-21(23)18-42-28-3-1-2-24(36-28)19-7-11-37(12-8-19)17-27-35-25-5-4-20(29(39)40)14-26(25)38(27)16-22-9-13-41-22/h1-7,10,14-15,22H,8-9,11-13,16-18H2,(H,39,40)/t22-/m0/s1
InChIKeyINCRYDPHENRXFQ-QFIPXVFZSA-N
XLogP5.20
TPSA102.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.58
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-[[4-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-[[4-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid (CID 150577460) is 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-[[4-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]-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-[6-[[4-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-[[4-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CC=C(c4cccc(OCc5cnccc5C(F)(F)F)n4)CC3)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-[[4-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is INCRYDPHENRXFQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H28F3N5O4/c31-30(32,33)23-6-10-34-15-21(23)18-42-28-3-1-2-24(36-28)19-7-11-37(12-8-19)17-27-35-25-5-4-20(29(39)40)14-26(25)38(27)16-22-9-13-41-22/h1-7,10,14-15,22H,8-9,11-13,16-18H2,(H,39,40)/t22-/m0/s1.
What are the key properties of 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-[[4-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid?
3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-[[4-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 579.58 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-[[4-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 150577460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).