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

C32H30F2N6O5 — CID 174381371

IUPAC2-[[(2S,4S)-4-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-4-fluoro-3-[(Z)-2-(oxetan-2-yl)ethenyl]benzimidazole-5-carboxylic acid
SMILESC[C@H]1C[C@@H](Oc2ccnc(COc3ccc(F)cc3C#N)n2)CCN1Cc1nc2ccc(C(=O)O)c(F)c2n1/C=C\C1CCO1
InChIInChI=1S/C32H30F2N6O5/c1-19-14-23(45-29-6-10-36-27(38-29)18-44-26-5-2-21(33)15-20(26)16-35)7-11-39(19)17-28-37-25-4-3-24(32(41)42)30(34)31(25)40(28)12-8-22-9-13-43-22/h2-6,8,10,12,15,19,22-23H,7,9,11,13-14,17-18H2,1H3,(H,41,42)/b12-8-/t19-,22?,23-/m0/s1
InChIKeyKQJQDAHZRHVIOL-NNYSVNOKSA-N
MW616.63 g/mol
LogP4.94
Rot. Bonds10

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

2-[[(2S,4S)-4-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-4-fluoro-3-[(Z)-2-(oxetan-2-yl)ethenyl]benzimidazole-5-carboxylic acid (PubChem CID 174381371) has the molecular formula C32H30F2N6O5 and a molecular weight of 616.63 g/mol. Its IUPAC name is 2-[[(2S,4S)-4-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-4-fluoro-3-[(Z)-2-(oxetan-2-yl)ethenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(2S,4S)-4-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-4-fluoro-3-[(Z)-2-(oxetan-2-yl)ethenyl]benzimidazole-5-carboxylic acid
PubChem CID174381371
Molecular FormulaC32H30F2N6O5
Molecular Weight616.63 g/mol
Exact Mass616.22
IUPAC Name2-[[(2S,4S)-4-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-4-fluoro-3-[(Z)-2-(oxetan-2-yl)ethenyl]benzimidazole-5-carboxylic acid
SMILESC[C@H]1C[C@@H](Oc2ccnc(COc3ccc(F)cc3C#N)n2)CCN1Cc1nc2ccc(C(=O)O)c(F)c2n1/C=C\C1CCO1
InChIInChI=1S/C32H30F2N6O5/c1-19-14-23(45-29-6-10-36-27(38-29)18-44-26-5-2-21(33)15-20(26)16-35)7-11-39(19)17-28-37-25-4-3-24(32(41)42)30(34)31(25)40(28)12-8-22-9-13-43-22/h2-6,8,10,12,15,19,22-23H,7,9,11,13-14,17-18H2,1H3,(H,41,42)/b12-8-/t19-,22?,23-/m0/s1
InChIKeyKQJQDAHZRHVIOL-NNYSVNOKSA-N
XLogP4.94
TPSA135.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.63
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4S)-4-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-4-fluoro-3-[(Z)-2-(oxetan-2-yl)ethenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[(2S,4S)-4-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-4-fluoro-3-[(Z)-2-(oxetan-2-yl)ethenyl]benzimidazole-5-carboxylic acid (CID 174381371) is 2-[[(2S,4S)-4-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-4-fluoro-3-[(Z)-2-(oxetan-2-yl)ethenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[(2S,4S)-4-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-4-fluoro-3-[(Z)-2-(oxetan-2-yl)ethenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[(2S,4S)-4-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-4-fluoro-3-[(Z)-2-(oxetan-2-yl)ethenyl]benzimidazole-5-carboxylic acid is C[C@H]1C[C@@H](Oc2ccnc(COc3ccc(F)cc3C#N)n2)CCN1Cc1nc2ccc(C(=O)O)c(F)c2n1/C=C\C1CCO1.
What is the InChIKey of 2-[[(2S,4S)-4-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-4-fluoro-3-[(Z)-2-(oxetan-2-yl)ethenyl]benzimidazole-5-carboxylic acid?
The InChIKey is KQJQDAHZRHVIOL-NNYSVNOKSA-N. The full InChI is InChI=1S/C32H30F2N6O5/c1-19-14-23(45-29-6-10-36-27(38-29)18-44-26-5-2-21(33)15-20(26)16-35)7-11-39(19)17-28-37-25-4-3-24(32(41)42)30(34)31(25)40(28)12-8-22-9-13-43-22/h2-6,8,10,12,15,19,22-23H,7,9,11,13-14,17-18H2,1H3,(H,41,42)/b12-8-/t19-,22?,23-/m0/s1.
What are the key properties of 2-[[(2S,4S)-4-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-4-fluoro-3-[(Z)-2-(oxetan-2-yl)ethenyl]benzimidazole-5-carboxylic acid?
2-[[(2S,4S)-4-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-4-fluoro-3-[(Z)-2-(oxetan-2-yl)ethenyl]benzimidazole-5-carboxylic acid has a molecular weight of 616.63 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,4S)-4-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-4-fluoro-3-[(Z)-2-(oxetan-2-yl)ethenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 174381371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).