2-[[(2S)-4-[6-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C30H31F2N5O4 — CID 134611036

IUPAC2-[[(2S)-4-[6-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESC[C@H]1CN(c2cccc(OCc3ccc(F)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1
InChIInChI=1S/C30H31F2N5O4/c1-19-15-36(27-3-2-4-29(34-27)41-18-21-5-7-22(31)14-24(21)32)11-10-35(19)17-28-33-25-8-6-20(30(38)39)13-26(25)37(28)16-23-9-12-40-23/h2-8,13-14,19,23H,9-12,15-18H2,1H3,(H,38,39)/t19-,23-/m0/s1
InChIKeyFKZZWVWCDFMCKX-CVDCTZTESA-N
MW563.61 g/mol
LogP4.49
Rot. Bonds9

About 2-[[(2S)-4-[6-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[(2S)-4-[6-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 134611036) has the molecular formula C30H31F2N5O4 and a molecular weight of 563.61 g/mol. Its IUPAC name is 2-[[(2S)-4-[6-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(2S)-4-[6-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID134611036
Molecular FormulaC30H31F2N5O4
Molecular Weight563.61 g/mol
Exact Mass563.23
IUPAC Name2-[[(2S)-4-[6-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESC[C@H]1CN(c2cccc(OCc3ccc(F)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1
InChIInChI=1S/C30H31F2N5O4/c1-19-15-36(27-3-2-4-29(34-27)41-18-21-5-7-22(31)14-24(21)32)11-10-35(19)17-28-33-25-8-6-20(30(38)39)13-26(25)37(28)16-23-9-12-40-23/h2-8,13-14,19,23H,9-12,15-18H2,1H3,(H,38,39)/t19-,23-/m0/s1
InChIKeyFKZZWVWCDFMCKX-CVDCTZTESA-N
XLogP4.49
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.61
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[(2S)-4-[6-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-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-[[(2S)-4-[6-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[(2S)-4-[6-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 134611036) is 2-[[(2S)-4-[6-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[(2S)-4-[6-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[(2S)-4-[6-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is C[C@H]1CN(c2cccc(OCc3ccc(F)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1.
What is the InChIKey of 2-[[(2S)-4-[6-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is FKZZWVWCDFMCKX-CVDCTZTESA-N. The full InChI is InChI=1S/C30H31F2N5O4/c1-19-15-36(27-3-2-4-29(34-27)41-18-21-5-7-22(31)14-24(21)32)11-10-35(19)17-28-33-25-8-6-20(30(38)39)13-26(25)37(28)16-23-9-12-40-23/h2-8,13-14,19,23H,9-12,15-18H2,1H3,(H,38,39)/t19-,23-/m0/s1.
What are the key properties of 2-[[(2S)-4-[6-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[(2S)-4-[6-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 563.61 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-4-[6-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 134611036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).