[4-[(2S)-4-[3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2,6-dichloro-5-fluoro-3-pyridinyl)methanone

C24H26Cl3FN8O2 — CID 11996120

IUPAC[4-[(2S)-4-[3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2,6-dichloro-5-fluoro-3-pyridinyl)methanone
SMILESCC[C@H]1CN(c2ncc(-c3nnc(C)o3)nc2Cl)CCN1C1CCN(C(=O)c2cc(F)c(Cl)nc2Cl)CC1
InChIInChI=1S/C24H26Cl3FN8O2/c1-3-14-12-35(22-21(27)30-18(11-29-22)23-33-32-13(2)38-23)8-9-36(14)15-4-6-34(7-5-15)24(37)16-10-17(28)20(26)31-19(16)25/h10-11,14-15H,3-9,12H2,1-2H3/t14-/m0/s1
InChIKeyXSHMGZJKONPLIM-AWEZNQCLSA-N
MW583.88 g/mol
LogP4.53
Rot. Bonds5

About [4-[(2S)-4-[3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2,6-dichloro-5-fluoro-3-pyridinyl)methanone

[4-[(2S)-4-[3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2,6-dichloro-5-fluoro-3-pyridinyl)methanone (PubChem CID 11996120) has the molecular formula C24H26Cl3FN8O2 and a molecular weight of 583.88 g/mol. Its IUPAC name is [4-[(2S)-4-[3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2,6-dichloro-5-fluoro-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-[(2S)-4-[3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2,6-dichloro-5-fluoro-3-pyridinyl)methanone
PubChem CID11996120
Molecular FormulaC24H26Cl3FN8O2
Molecular Weight583.88 g/mol
Exact Mass582.12
IUPAC Name[4-[(2S)-4-[3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2,6-dichloro-5-fluoro-3-pyridinyl)methanone
SMILESCC[C@H]1CN(c2ncc(-c3nnc(C)o3)nc2Cl)CCN1C1CCN(C(=O)c2cc(F)c(Cl)nc2Cl)CC1
InChIInChI=1S/C24H26Cl3FN8O2/c1-3-14-12-35(22-21(27)30-18(11-29-22)23-33-32-13(2)38-23)8-9-36(14)15-4-6-34(7-5-15)24(37)16-10-17(28)20(26)31-19(16)25/h10-11,14-15H,3-9,12H2,1-2H3/t14-/m0/s1
InChIKeyXSHMGZJKONPLIM-AWEZNQCLSA-N
XLogP4.53
TPSA104.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.88
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-4-[3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2,6-dichloro-5-fluoro-3-pyridinyl)methanone?
The IUPAC name of [4-[(2S)-4-[3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2,6-dichloro-5-fluoro-3-pyridinyl)methanone (CID 11996120) is [4-[(2S)-4-[3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2,6-dichloro-5-fluoro-3-pyridinyl)methanone.
What is the SMILES notation for [4-[(2S)-4-[3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2,6-dichloro-5-fluoro-3-pyridinyl)methanone?
The canonical SMILES for [4-[(2S)-4-[3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2,6-dichloro-5-fluoro-3-pyridinyl)methanone is CC[C@H]1CN(c2ncc(-c3nnc(C)o3)nc2Cl)CCN1C1CCN(C(=O)c2cc(F)c(Cl)nc2Cl)CC1.
What is the InChIKey of [4-[(2S)-4-[3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2,6-dichloro-5-fluoro-3-pyridinyl)methanone?
The InChIKey is XSHMGZJKONPLIM-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H26Cl3FN8O2/c1-3-14-12-35(22-21(27)30-18(11-29-22)23-33-32-13(2)38-23)8-9-36(14)15-4-6-34(7-5-15)24(37)16-10-17(28)20(26)31-19(16)25/h10-11,14-15H,3-9,12H2,1-2H3/t14-/m0/s1.
What are the key properties of [4-[(2S)-4-[3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2,6-dichloro-5-fluoro-3-pyridinyl)methanone?
[4-[(2S)-4-[3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2,6-dichloro-5-fluoro-3-pyridinyl)methanone has a molecular weight of 583.88 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-4-[3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2,6-dichloro-5-fluoro-3-pyridinyl)methanone is sourced from PubChem (CID 11996120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).