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

C31H31FN6O4 — CID 134611059

IUPAC2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESC[C@H]1CN(c2cccc(OCc3ccc(C#N)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1
InChIInChI=1S/C31H31FN6O4/c1-20-16-37(28-3-2-4-30(35-28)42-19-23-6-5-21(15-33)13-25(23)32)11-10-36(20)18-29-34-26-8-7-22(31(39)40)14-27(26)38(29)17-24-9-12-41-24/h2-8,13-14,20,24H,9-12,16-19H2,1H3,(H,39,40)/t20-,24-/m0/s1
InChIKeyCFAVRXZUGJHUQM-RDPSFJRHSA-N
MW570.63 g/mol
LogP4.22
Rot. Bonds9

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

2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 134611059) has the molecular formula C31H31FN6O4 and a molecular weight of 570.63 g/mol. Its IUPAC name is 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)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-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID134611059
Molecular FormulaC31H31FN6O4
Molecular Weight570.63 g/mol
Exact Mass570.24
IUPAC Name2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESC[C@H]1CN(c2cccc(OCc3ccc(C#N)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1
InChIInChI=1S/C31H31FN6O4/c1-20-16-37(28-3-2-4-30(35-28)42-19-23-6-5-21(15-33)13-25(23)32)11-10-36(20)18-29-34-26-8-7-22(31(39)40)14-27(26)38(29)17-24-9-12-41-24/h2-8,13-14,20,24H,9-12,16-19H2,1H3,(H,39,40)/t20-,24-/m0/s1
InChIKeyCFAVRXZUGJHUQM-RDPSFJRHSA-N
XLogP4.22
TPSA116.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.63
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)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-[(4-cyano-2-fluorophenyl)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-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 134611059) is 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)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-[(4-cyano-2-fluorophenyl)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-[(4-cyano-2-fluorophenyl)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(C#N)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1.
What is the InChIKey of 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is CFAVRXZUGJHUQM-RDPSFJRHSA-N. The full InChI is InChI=1S/C31H31FN6O4/c1-20-16-37(28-3-2-4-30(35-28)42-19-23-6-5-21(15-33)13-25(23)32)11-10-36(20)18-29-34-26-8-7-22(31(39)40)14-27(26)38(29)17-24-9-12-41-24/h2-8,13-14,20,24H,9-12,16-19H2,1H3,(H,39,40)/t20-,24-/m0/s1.
What are the key properties of 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 570.63 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 134611059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).