2-[(3S)-3-ethyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-(1H-imidazol-2-yl)-3-methylpyrazine

C26H34FN7 — CID 11997338

IUPAC2-[(3S)-3-ethyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-(1H-imidazol-2-yl)-3-methylpyrazine
SMILESCC[C@H]1CN(c2ncc(-c3ncc[nH]3)nc2C)CCN1C1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C26H34FN7/c1-3-22-18-33(26-19(2)31-24(16-30-26)25-28-10-11-29-25)14-15-34(22)23-8-12-32(13-9-23)17-20-4-6-21(27)7-5-20/h4-7,10-11,16,22-23H,3,8-9,12-15,17-18H2,1-2H3,(H,28,29)/t22-/m0/s1
InChIKeyRBIOLTQKUTUWJU-QFIPXVFZSA-N
MW463.61 g/mol
LogP3.88
Rot. Bonds6

About 2-[(3S)-3-ethyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-(1H-imidazol-2-yl)-3-methylpyrazine

2-[(3S)-3-ethyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-(1H-imidazol-2-yl)-3-methylpyrazine (PubChem CID 11997338) has the molecular formula C26H34FN7 and a molecular weight of 463.61 g/mol. Its IUPAC name is 2-[(3S)-3-ethyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-(1H-imidazol-2-yl)-3-methylpyrazine.

Molecular Properties

Compound Name2-[(3S)-3-ethyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-(1H-imidazol-2-yl)-3-methylpyrazine
PubChem CID11997338
Molecular FormulaC26H34FN7
Molecular Weight463.61 g/mol
Exact Mass463.29
IUPAC Name2-[(3S)-3-ethyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-(1H-imidazol-2-yl)-3-methylpyrazine
SMILESCC[C@H]1CN(c2ncc(-c3ncc[nH]3)nc2C)CCN1C1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C26H34FN7/c1-3-22-18-33(26-19(2)31-24(16-30-26)25-28-10-11-29-25)14-15-34(22)23-8-12-32(13-9-23)17-20-4-6-21(27)7-5-20/h4-7,10-11,16,22-23H,3,8-9,12-15,17-18H2,1-2H3,(H,28,29)/t22-/m0/s1
InChIKeyRBIOLTQKUTUWJU-QFIPXVFZSA-N
XLogP3.88
TPSA64.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-ethyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-(1H-imidazol-2-yl)-3-methylpyrazine?
The IUPAC name of 2-[(3S)-3-ethyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-(1H-imidazol-2-yl)-3-methylpyrazine (CID 11997338) is 2-[(3S)-3-ethyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-(1H-imidazol-2-yl)-3-methylpyrazine.
What is the SMILES notation for 2-[(3S)-3-ethyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-(1H-imidazol-2-yl)-3-methylpyrazine?
The canonical SMILES for 2-[(3S)-3-ethyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-(1H-imidazol-2-yl)-3-methylpyrazine is CC[C@H]1CN(c2ncc(-c3ncc[nH]3)nc2C)CCN1C1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[(3S)-3-ethyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-(1H-imidazol-2-yl)-3-methylpyrazine?
The InChIKey is RBIOLTQKUTUWJU-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H34FN7/c1-3-22-18-33(26-19(2)31-24(16-30-26)25-28-10-11-29-25)14-15-34(22)23-8-12-32(13-9-23)17-20-4-6-21(27)7-5-20/h4-7,10-11,16,22-23H,3,8-9,12-15,17-18H2,1-2H3,(H,28,29)/t22-/m0/s1.
What are the key properties of 2-[(3S)-3-ethyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-(1H-imidazol-2-yl)-3-methylpyrazine?
2-[(3S)-3-ethyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-(1H-imidazol-2-yl)-3-methylpyrazine has a molecular weight of 463.61 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-ethyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-(1H-imidazol-2-yl)-3-methylpyrazine is sourced from PubChem (CID 11997338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).