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

C26H31ClFN7O2 — CID 24850016

IUPAC[4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chloro-3-fluorophenyl)methanone
SMILESCC[C@H]1CN(c2ccc(-c3nnc(N)o3)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C26H31ClFN7O2/c1-3-18-15-34(23-7-6-22(30-16(23)2)24-31-32-26(29)37-24)12-13-35(18)19-8-10-33(11-9-19)25(36)17-4-5-20(27)21(28)14-17/h4-7,14,18-19H,3,8-13,15H2,1-2H3,(H2,29,32)/t18-/m0/s1
InChIKeyJBMGKEXMNSABNT-SFHVURJKSA-N
MW528.03 g/mol
LogP4.02
Rot. Bonds5

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

[4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chloro-3-fluorophenyl)methanone (PubChem CID 24850016) has the molecular formula C26H31ClFN7O2 and a molecular weight of 528.03 g/mol. Its IUPAC name is [4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chloro-3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chloro-3-fluorophenyl)methanone
PubChem CID24850016
Molecular FormulaC26H31ClFN7O2
Molecular Weight528.03 g/mol
Exact Mass527.22
IUPAC Name[4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chloro-3-fluorophenyl)methanone
SMILESCC[C@H]1CN(c2ccc(-c3nnc(N)o3)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C26H31ClFN7O2/c1-3-18-15-34(23-7-6-22(30-16(23)2)24-31-32-26(29)37-24)12-13-35(18)19-8-10-33(11-9-19)25(36)17-4-5-20(27)21(28)14-17/h4-7,14,18-19H,3,8-13,15H2,1-2H3,(H2,29,32)/t18-/m0/s1
InChIKeyJBMGKEXMNSABNT-SFHVURJKSA-N
XLogP4.02
TPSA104.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.03
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chloro-3-fluorophenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chloro-3-fluorophenyl)methanone?
The IUPAC name of [4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chloro-3-fluorophenyl)methanone (CID 24850016) is [4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chloro-3-fluorophenyl)methanone.
What is the SMILES notation for [4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chloro-3-fluorophenyl)methanone?
The canonical SMILES for [4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chloro-3-fluorophenyl)methanone is CC[C@H]1CN(c2ccc(-c3nnc(N)o3)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of [4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chloro-3-fluorophenyl)methanone?
The InChIKey is JBMGKEXMNSABNT-SFHVURJKSA-N. The full InChI is InChI=1S/C26H31ClFN7O2/c1-3-18-15-34(23-7-6-22(30-16(23)2)24-31-32-26(29)37-24)12-13-35(18)19-8-10-33(11-9-19)25(36)17-4-5-20(27)21(28)14-17/h4-7,14,18-19H,3,8-13,15H2,1-2H3,(H2,29,32)/t18-/m0/s1.
What are the key properties of [4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chloro-3-fluorophenyl)methanone?
[4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chloro-3-fluorophenyl)methanone has a molecular weight of 528.03 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chloro-3-fluorophenyl)methanone is sourced from PubChem (CID 24850016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).