[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]-(4-chloro-3-fluorophenyl)methanone

C27H33ClFN7O2 — CID 24850017

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]-(4-chloro-3-fluorophenyl)methanone
SMILESCC[C@H]1CN(c2ccc(-c3nnc(N)o3)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C27H33ClFN7O2/c1-4-19-15-35(24-8-7-23(31-17(24)3)25-32-33-27(30)38-25)16(2)14-36(19)20-9-11-34(12-10-20)26(37)18-5-6-21(28)22(29)13-18/h5-8,13,16,19-20H,4,9-12,14-15H2,1-3H3,(H2,30,33)/t16-,19+/m1/s1
InChIKeyVLWPRDGMSGIMIJ-APWZRJJASA-N
MW542.06 g/mol
LogP4.41
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]-(4-chloro-3-fluorophenyl)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]-(4-chloro-3-fluorophenyl)methanone (PubChem CID 24850017) has the molecular formula C27H33ClFN7O2 and a molecular weight of 542.06 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]-(4-chloro-3-fluorophenyl)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]-(4-chloro-3-fluorophenyl)methanone
PubChem CID24850017
Molecular FormulaC27H33ClFN7O2
Molecular Weight542.06 g/mol
Exact Mass541.24
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]-(4-chloro-3-fluorophenyl)methanone
SMILESCC[C@H]1CN(c2ccc(-c3nnc(N)o3)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C27H33ClFN7O2/c1-4-19-15-35(24-8-7-23(31-17(24)3)25-32-33-27(30)38-25)16(2)14-36(19)20-9-11-34(12-10-20)26(37)18-5-6-21(28)22(29)13-18/h5-8,13,16,19-20H,4,9-12,14-15H2,1-3H3,(H2,30,33)/t16-,19+/m1/s1
InChIKeyVLWPRDGMSGIMIJ-APWZRJJASA-N
XLogP4.41
TPSA104.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.06
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [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]-(4-chloro-3-fluorophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 24849930
CID 24849930
CID 24849932
CID 24849932
CID 24849975
CID 24849975
CID 24849976
CID 24849976
CID 24849977
CID 24849977
CID 24850016
CID 24850016
CID 24850058
CID 24850058
CID 59432826
CID 59432826
CID 68237082
CID 68237082
CID 70861167
CID 70861167
CID 148425829
CID 148425829
CID 163904013
CID 163904013

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]-(4-chloro-3-fluorophenyl)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]-(4-chloro-3-fluorophenyl)methanone (CID 24850017) 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]-(4-chloro-3-fluorophenyl)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]-(4-chloro-3-fluorophenyl)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]-(4-chloro-3-fluorophenyl)methanone is CC[C@H]1CN(c2ccc(-c3nnc(N)o3)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)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]-(4-chloro-3-fluorophenyl)methanone?
The InChIKey is VLWPRDGMSGIMIJ-APWZRJJASA-N. The full InChI is InChI=1S/C27H33ClFN7O2/c1-4-19-15-35(24-8-7-23(31-17(24)3)25-32-33-27(30)38-25)16(2)14-36(19)20-9-11-34(12-10-20)26(37)18-5-6-21(28)22(29)13-18/h5-8,13,16,19-20H,4,9-12,14-15H2,1-3H3,(H2,30,33)/t16-,19+/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]-(4-chloro-3-fluorophenyl)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]-(4-chloro-3-fluorophenyl)methanone has a molecular weight of 542.06 g/mol, XLogP of 4.41, 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]-(4-chloro-3-fluorophenyl)methanone is sourced from PubChem (CID 24850017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).