[4-[(2S,5R)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethyl-5-methylpiperazin-1-yl]piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone

C28H36FN7O2 — CID 70861167

IUPAC[4-[(2S,5R)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethyl-5-methylpiperazin-1-yl]piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone
SMILESCC[C@H]1CN(c2ccc(-c3nnc(N)o3)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(C)c(F)c2)CC1
InChIInChI=1S/C28H36FN7O2/c1-5-21-16-35(25-9-8-24(31-19(25)4)26-32-33-28(30)38-26)18(3)15-36(21)22-10-12-34(13-11-22)27(37)20-7-6-17(2)23(29)14-20/h6-9,14,18,21-22H,5,10-13,15-16H2,1-4H3,(H2,30,33)/t18-,21+/m1/s1
InChIKeyRIYIELCQUAEENI-NQIIRXRSSA-N
MW521.64 g/mol
LogP4.06
Rot. Bonds5

About [4-[(2S,5R)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethyl-5-methylpiperazin-1-yl]piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone

[4-[(2S,5R)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethyl-5-methylpiperazin-1-yl]piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone (PubChem CID 70861167) has the molecular formula C28H36FN7O2 and a molecular weight of 521.64 g/mol. Its IUPAC name is [4-[(2S,5R)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethyl-5-methylpiperazin-1-yl]piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[(2S,5R)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethyl-5-methylpiperazin-1-yl]piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone
PubChem CID70861167
Molecular FormulaC28H36FN7O2
Molecular Weight521.64 g/mol
Exact Mass521.29
IUPAC Name[4-[(2S,5R)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethyl-5-methylpiperazin-1-yl]piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone
SMILESCC[C@H]1CN(c2ccc(-c3nnc(N)o3)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(C)c(F)c2)CC1
InChIInChI=1S/C28H36FN7O2/c1-5-21-16-35(25-9-8-24(31-19(25)4)26-32-33-28(30)38-26)18(3)15-36(21)22-10-12-34(13-11-22)27(37)20-7-6-17(2)23(29)14-20/h6-9,14,18,21-22H,5,10-13,15-16H2,1-4H3,(H2,30,33)/t18-,21+/m1/s1
InChIKeyRIYIELCQUAEENI-NQIIRXRSSA-N
XLogP4.06
TPSA104.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S,5R)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethyl-5-methylpiperazin-1-yl]piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone?
The IUPAC name of [4-[(2S,5R)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethyl-5-methylpiperazin-1-yl]piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone (CID 70861167) is [4-[(2S,5R)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethyl-5-methylpiperazin-1-yl]piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for [4-[(2S,5R)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethyl-5-methylpiperazin-1-yl]piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone?
The canonical SMILES for [4-[(2S,5R)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethyl-5-methylpiperazin-1-yl]piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone is CC[C@H]1CN(c2ccc(-c3nnc(N)o3)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(C)c(F)c2)CC1.
What is the InChIKey of [4-[(2S,5R)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethyl-5-methylpiperazin-1-yl]piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone?
The InChIKey is RIYIELCQUAEENI-NQIIRXRSSA-N. The full InChI is InChI=1S/C28H36FN7O2/c1-5-21-16-35(25-9-8-24(31-19(25)4)26-32-33-28(30)38-26)18(3)15-36(21)22-10-12-34(13-11-22)27(37)20-7-6-17(2)23(29)14-20/h6-9,14,18,21-22H,5,10-13,15-16H2,1-4H3,(H2,30,33)/t18-,21+/m1/s1.
What are the key properties of [4-[(2S,5R)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethyl-5-methylpiperazin-1-yl]piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone?
[4-[(2S,5R)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethyl-5-methylpiperazin-1-yl]piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone has a molecular weight of 521.64 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,5R)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethyl-5-methylpiperazin-1-yl]piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 70861167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).