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

C30H30F3N5O4 — CID 134611056

IUPAC2-[[(2S)-4-[6-[(2,4-difluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESC[C@H]1CN(c2ccc(F)c(OCc3ccc(F)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1
InChIInChI=1S/C30H30F3N5O4/c1-18-14-37(27-7-5-23(32)29(35-27)42-17-20-2-4-21(31)13-24(20)33)10-9-36(18)16-28-34-25-6-3-19(30(39)40)12-26(25)38(28)15-22-8-11-41-22/h2-7,12-13,18,22H,8-11,14-17H2,1H3,(H,39,40)/t18-,22-/m0/s1
InChIKeyZQQMPHJMAHUMQA-AVRDEDQJSA-N
MW581.60 g/mol
LogP4.63
Rot. Bonds9

About 2-[[(2S)-4-[6-[(2,4-difluorophenyl)methoxy]-5-fluoro-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]-5-fluoro-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 134611056) has the molecular formula C30H30F3N5O4 and a molecular weight of 581.60 g/mol. Its IUPAC name is 2-[[(2S)-4-[6-[(2,4-difluorophenyl)methoxy]-5-fluoro-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]-5-fluoro-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID134611056
Molecular FormulaC30H30F3N5O4
Molecular Weight581.60 g/mol
Exact Mass581.22
IUPAC Name2-[[(2S)-4-[6-[(2,4-difluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESC[C@H]1CN(c2ccc(F)c(OCc3ccc(F)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1
InChIInChI=1S/C30H30F3N5O4/c1-18-14-37(27-7-5-23(32)29(35-27)42-17-20-2-4-21(31)13-24(20)33)10-9-36(18)16-28-34-25-6-3-19(30(39)40)12-26(25)38(28)15-22-8-11-41-22/h2-7,12-13,18,22H,8-11,14-17H2,1H3,(H,39,40)/t18-,22-/m0/s1
InChIKeyZQQMPHJMAHUMQA-AVRDEDQJSA-N
XLogP4.63
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.60
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[(2S)-4-[6-[(2,4-difluorophenyl)methoxy]-5-fluoro-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]-5-fluoro-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]-5-fluoro-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 134611056) is 2-[[(2S)-4-[6-[(2,4-difluorophenyl)methoxy]-5-fluoro-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]-5-fluoro-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]-5-fluoro-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is C[C@H]1CN(c2ccc(F)c(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]-5-fluoro-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is ZQQMPHJMAHUMQA-AVRDEDQJSA-N. The full InChI is InChI=1S/C30H30F3N5O4/c1-18-14-37(27-7-5-23(32)29(35-27)42-17-20-2-4-21(31)13-24(20)33)10-9-36(18)16-28-34-25-6-3-19(30(39)40)12-26(25)38(28)15-22-8-11-41-22/h2-7,12-13,18,22H,8-11,14-17H2,1H3,(H,39,40)/t18-,22-/m0/s1.
What are the key properties of 2-[[(2S)-4-[6-[(2,4-difluorophenyl)methoxy]-5-fluoro-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]-5-fluoro-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 581.60 g/mol, XLogP of 4.63, 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]-5-fluoro-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 134611056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).