2-[[(2S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-1-oxothietan-2-yl]methyl]benzimidazole-5-carboxylic acid

C30H31F2N5O5S — CID 170752040

About 2-[[(2S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-1-oxothietan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[(2S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-1-oxothietan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 170752040) has the molecular formula C30H31F2N5O5S and a molecular weight of 611.67 g/mol. Its IUPAC name is 2-[[(2S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-1-oxothietan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-1-oxothietan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 170752040
• Molecular Formula: C30H31F2N5O5S
• Molecular Weight: 611.67 g/mol
• Exact Mass: 611.20
• IUPAC Name: 2-[[(2S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-1-oxothietan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: C[C@H]1CC(Oc2ccnc(COc3ccc(F)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCS1=O
• InChI: InChI=1S/C30H31F2N5O5S/c1-18-12-21(42-29-6-9-33-27(35-29)17-41-26-5-3-20(31)14-23(26)32)7-10-36(18)16-28-34-24-4-2-19(30(38)39)13-25(24)37(28)15-22-8-11-43(22)40/h2-6,9,13-14,18,21-22H,7-8,10-12,15-17H2,1H3,(H,38,39)/t18-,21?,22-,43?/m0/s1
• InChIKey: UNUJNPTZRLYKHY-NWDTUODVSA-N
• XLogP: 4.33
• TPSA: 119.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.67
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-1-oxothietan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[(2S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-1-oxothietan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 170752040) is 2-[[(2S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-1-oxothietan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[(2S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-1-oxothietan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[(2S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-1-oxothietan-2-yl]methyl]benzimidazole-5-carboxylic acid is C[C@H]1CC(Oc2ccnc(COc3ccc(F)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCS1=O.

What is the InChIKey of 2-[[(2S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-1-oxothietan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is UNUJNPTZRLYKHY-NWDTUODVSA-N. The full InChI is InChI=1S/C30H31F2N5O5S/c1-18-12-21(42-29-6-9-33-27(35-29)17-41-26-5-3-20(31)14-23(26)32)7-10-36(18)16-28-34-24-4-2-19(30(38)39)13-25(24)37(28)15-22-8-11-43(22)40/h2-6,9,13-14,18,21-22H,7-8,10-12,15-17H2,1H3,(H,38,39)/t18-,21?,22-,43?/m0/s1.

What are the key properties of 2-[[(2S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-1-oxothietan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[(2S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-1-oxothietan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 611.67 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-1-oxothietan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 170752040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).