2-[[(2S,4S)-4-[2-[(3-cyano-5-fluoro-2-pyridinyl)oxymethyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C30H30FN7O5 — CID 170752205

IUPAC2-[[(2S,4S)-4-[2-[(3-cyano-5-fluoro-2-pyridinyl)oxymethyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESC[C@H]1C[C@@H](Oc2ccnc(COc3ncc(F)cc3C#N)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1
InChIInChI=1S/C30H30FN7O5/c1-18-10-22(43-28-4-7-33-26(36-28)17-42-29-20(13-32)11-21(31)14-34-29)5-8-37(18)16-27-35-24-3-2-19(30(39)40)12-25(24)38(27)15-23-6-9-41-23/h2-4,7,11-12,14,18,22-23H,5-6,8-10,15-17H2,1H3,(H,39,40)/t18-,22-,23-/m0/s1
InChIKeyMTGMJBJSXRFYBQ-TZYHBYERSA-N
MW587.61 g/mol
LogP3.73
Rot. Bonds10

About 2-[[(2S,4S)-4-[2-[(3-cyano-5-fluoro-2-pyridinyl)oxymethyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[(2S,4S)-4-[2-[(3-cyano-5-fluoro-2-pyridinyl)oxymethyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 170752205) has the molecular formula C30H30FN7O5 and a molecular weight of 587.61 g/mol. Its IUPAC name is 2-[[(2S,4S)-4-[2-[(3-cyano-5-fluoro-2-pyridinyl)oxymethyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(2S,4S)-4-[2-[(3-cyano-5-fluoro-2-pyridinyl)oxymethyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID170752205
Molecular FormulaC30H30FN7O5
Molecular Weight587.61 g/mol
Exact Mass587.23
IUPAC Name2-[[(2S,4S)-4-[2-[(3-cyano-5-fluoro-2-pyridinyl)oxymethyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESC[C@H]1C[C@@H](Oc2ccnc(COc3ncc(F)cc3C#N)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1
InChIInChI=1S/C30H30FN7O5/c1-18-10-22(43-28-4-7-33-26(36-28)17-42-29-20(13-32)11-21(31)14-34-29)5-8-37(18)16-27-35-24-3-2-19(30(39)40)12-25(24)38(27)15-23-6-9-41-23/h2-4,7,11-12,14,18,22-23H,5-6,8-10,15-17H2,1H3,(H,39,40)/t18-,22-,23-/m0/s1
InChIKeyMTGMJBJSXRFYBQ-TZYHBYERSA-N
XLogP3.73
TPSA148.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.61
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[[(2S,4S)-4-[2-[(3-cyano-5-fluoro-2-pyridinyl)oxymethyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4S)-4-[2-[(3-cyano-5-fluoro-2-pyridinyl)oxymethyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[(2S,4S)-4-[2-[(3-cyano-5-fluoro-2-pyridinyl)oxymethyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 170752205) is 2-[[(2S,4S)-4-[2-[(3-cyano-5-fluoro-2-pyridinyl)oxymethyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[(2S,4S)-4-[2-[(3-cyano-5-fluoro-2-pyridinyl)oxymethyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[(2S,4S)-4-[2-[(3-cyano-5-fluoro-2-pyridinyl)oxymethyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is C[C@H]1C[C@@H](Oc2ccnc(COc3ncc(F)cc3C#N)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1.
What is the InChIKey of 2-[[(2S,4S)-4-[2-[(3-cyano-5-fluoro-2-pyridinyl)oxymethyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is MTGMJBJSXRFYBQ-TZYHBYERSA-N. The full InChI is InChI=1S/C30H30FN7O5/c1-18-10-22(43-28-4-7-33-26(36-28)17-42-29-20(13-32)11-21(31)14-34-29)5-8-37(18)16-27-35-24-3-2-19(30(39)40)12-25(24)38(27)15-23-6-9-41-23/h2-4,7,11-12,14,18,22-23H,5-6,8-10,15-17H2,1H3,(H,39,40)/t18-,22-,23-/m0/s1.
What are the key properties of 2-[[(2S,4S)-4-[2-[(3-cyano-5-fluoro-2-pyridinyl)oxymethyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[(2S,4S)-4-[2-[(3-cyano-5-fluoro-2-pyridinyl)oxymethyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 587.61 g/mol, XLogP of 3.73, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,4S)-4-[2-[(3-cyano-5-fluoro-2-pyridinyl)oxymethyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 170752205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).