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

C30H31F2N5O5 — CID 167417114

IUPAC2-[[(2S,4S)-4-[2-[(2,4-difluorophenoxy)methyl]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(COc3ccc(F)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1
InChIInChI=1S/C30H31F2N5O5/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)15-22-8-11-40-22/h2-6,9,13-14,18,21-22H,7-8,10-12,15-17H2,1H3,(H,38,39)/t18-,21-,22-/m0/s1
InChIKeyRZXAFAARGLMEPW-NYVOZVTQSA-N
MW579.60 g/mol
LogP4.60
Rot. Bonds10

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

2-[[(2S,4S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 167417114) has the molecular formula C30H31F2N5O5 and a molecular weight of 579.60 g/mol. Its IUPAC name is 2-[[(2S,4S)-4-[2-[(2,4-difluorophenoxy)methyl]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-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID167417114
Molecular FormulaC30H31F2N5O5
Molecular Weight579.60 g/mol
Exact Mass579.23
IUPAC Name2-[[(2S,4S)-4-[2-[(2,4-difluorophenoxy)methyl]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(COc3ccc(F)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1
InChIInChI=1S/C30H31F2N5O5/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)15-22-8-11-40-22/h2-6,9,13-14,18,21-22H,7-8,10-12,15-17H2,1H3,(H,38,39)/t18-,21-,22-/m0/s1
InChIKeyRZXAFAARGLMEPW-NYVOZVTQSA-N
XLogP4.60
TPSA111.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.60
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4S)-4-[2-[(2,4-difluorophenoxy)methyl]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-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 167417114) is 2-[[(2S,4S)-4-[2-[(2,4-difluorophenoxy)methyl]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-[(2,4-difluorophenoxy)methyl]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-[(2,4-difluorophenoxy)methyl]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(COc3ccc(F)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1.
What is the InChIKey of 2-[[(2S,4S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is RZXAFAARGLMEPW-NYVOZVTQSA-N. The full InChI is InChI=1S/C30H31F2N5O5/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)15-22-8-11-40-22/h2-6,9,13-14,18,21-22H,7-8,10-12,15-17H2,1H3,(H,38,39)/t18-,21-,22-/m0/s1.
What are the key properties of 2-[[(2S,4S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[(2S,4S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 579.60 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,4S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 167417114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).