5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide

C28H37ClN6O2 — CID 54764847

IUPAC5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2ncc(C(=O)NC3CC3)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H37ClN6O2/c1-4-23-17-34(26-19(3)31-25(15-30-26)27(36)32-22-9-10-22)18(2)16-35(23)24-11-13-33(14-12-24)28(37)20-5-7-21(29)8-6-20/h5-8,15,18,22-24H,4,9-14,16-17H2,1-3H3,(H,32,36)/t18-,23+/m1/s1
InChIKeyDZDUGXXLTINBRG-JPYJTQIMSA-N
MW525.10 g/mol
LogP3.92
Rot. Bonds6

About 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide

5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide (PubChem CID 54764847) has the molecular formula C28H37ClN6O2 and a molecular weight of 525.10 g/mol. Its IUPAC name is 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide
PubChem CID54764847
Molecular FormulaC28H37ClN6O2
Molecular Weight525.10 g/mol
Exact Mass524.27
IUPAC Name5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2ncc(C(=O)NC3CC3)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H37ClN6O2/c1-4-23-17-34(26-19(3)31-25(15-30-26)27(36)32-22-9-10-22)18(2)16-35(23)24-11-13-33(14-12-24)28(37)20-5-7-21(29)8-6-20/h5-8,15,18,22-24H,4,9-14,16-17H2,1-3H3,(H,32,36)/t18-,23+/m1/s1
InChIKeyDZDUGXXLTINBRG-JPYJTQIMSA-N
XLogP3.92
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.10
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide?
The IUPAC name of 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide (CID 54764847) is 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide.
What is the SMILES notation for 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide?
The canonical SMILES for 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide is CC[C@H]1CN(c2ncc(C(=O)NC3CC3)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide?
The InChIKey is DZDUGXXLTINBRG-JPYJTQIMSA-N. The full InChI is InChI=1S/C28H37ClN6O2/c1-4-23-17-34(26-19(3)31-25(15-30-26)27(36)32-22-9-10-22)18(2)16-35(23)24-11-13-33(14-12-24)28(37)20-5-7-21(29)8-6-20/h5-8,15,18,22-24H,4,9-14,16-17H2,1-3H3,(H,32,36)/t18-,23+/m1/s1.
What are the key properties of 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide?
5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide has a molecular weight of 525.10 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide is sourced from PubChem (CID 54764847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).