[4-[(2S)-4-[6-amino-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

C24H27Cl3FN9O2 — CID 11996119

IUPAC[4-[(2S)-4-[6-amino-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(c2nc(N)c(-c3nnc(C)o3)nc2Cl)CCN1C1CCN(C(=O)c2cc(F)c(Cl)nc2Cl)CC1
InChIInChI=1S/C24H27Cl3FN9O2/c1-3-13-11-36(22-20(27)30-17(21(29)32-22)23-34-33-12(2)39-23)8-9-37(13)14-4-6-35(7-5-14)24(38)15-10-16(28)19(26)31-18(15)25/h10,13-14H,3-9,11H2,1-2H3,(H2,29,32)/t13-/m0/s1
InChIKeyNZEJJPZTGDRVON-ZDUSSCGKSA-N
MW598.90 g/mol
LogP4.12
Rot. Bonds5

About [4-[(2S)-4-[6-amino-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-[6-amino-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 11996119) has the molecular formula C24H27Cl3FN9O2 and a molecular weight of 598.90 g/mol. Its IUPAC name is [4-[(2S)-4-[6-amino-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-[6-amino-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 CID11996119
Molecular FormulaC24H27Cl3FN9O2
Molecular Weight598.90 g/mol
Exact Mass597.13
IUPAC Name[4-[(2S)-4-[6-amino-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(c2nc(N)c(-c3nnc(C)o3)nc2Cl)CCN1C1CCN(C(=O)c2cc(F)c(Cl)nc2Cl)CC1
InChIInChI=1S/C24H27Cl3FN9O2/c1-3-13-11-36(22-20(27)30-17(21(29)32-22)23-34-33-12(2)39-23)8-9-37(13)14-4-6-35(7-5-14)24(38)15-10-16(28)19(26)31-18(15)25/h10,13-14H,3-9,11H2,1-2H3,(H2,29,32)/t13-/m0/s1
InChIKeyNZEJJPZTGDRVON-ZDUSSCGKSA-N
XLogP4.12
TPSA130.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.90
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[6-amino-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-[6-amino-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 11996119) is [4-[(2S)-4-[6-amino-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-[6-amino-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-[6-amino-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(c2nc(N)c(-c3nnc(C)o3)nc2Cl)CCN1C1CCN(C(=O)c2cc(F)c(Cl)nc2Cl)CC1.
What is the InChIKey of [4-[(2S)-4-[6-amino-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 NZEJJPZTGDRVON-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H27Cl3FN9O2/c1-3-13-11-36(22-20(27)30-17(21(29)32-22)23-34-33-12(2)39-23)8-9-37(13)14-4-6-35(7-5-14)24(38)15-10-16(28)19(26)31-18(15)25/h10,13-14H,3-9,11H2,1-2H3,(H2,29,32)/t13-/m0/s1.
What are the key properties of [4-[(2S)-4-[6-amino-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-[6-amino-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 598.90 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-4-[6-amino-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 11996119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).