5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide

C27H35ClN6O2 — CID 57394301

IUPAC5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2ncc(C(=O)NC3CC3)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H35ClN6O2/c1-3-22-17-33(25-18(2)30-24(16-29-25)26(35)31-21-8-9-21)14-15-34(22)23-10-12-32(13-11-23)27(36)19-4-6-20(28)7-5-19/h4-7,16,21-23H,3,8-15,17H2,1-2H3,(H,31,35)/t22-/m0/s1
InChIKeyMTQZOCNPQLFHLE-QFIPXVFZSA-N
MW511.07 g/mol
LogP3.54
Rot. Bonds6

About 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide

5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide (PubChem CID 57394301) has the molecular formula C27H35ClN6O2 and a molecular weight of 511.07 g/mol. Its IUPAC name is 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide
PubChem CID57394301
Molecular FormulaC27H35ClN6O2
Molecular Weight511.07 g/mol
Exact Mass510.25
IUPAC Name5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2ncc(C(=O)NC3CC3)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H35ClN6O2/c1-3-22-17-33(25-18(2)30-24(16-29-25)26(35)31-21-8-9-21)14-15-34(22)23-10-12-32(13-11-23)27(36)19-4-6-20(28)7-5-19/h4-7,16,21-23H,3,8-15,17H2,1-2H3,(H,31,35)/t22-/m0/s1
InChIKeyMTQZOCNPQLFHLE-QFIPXVFZSA-N
XLogP3.54
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.07
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide?
The IUPAC name of 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide (CID 57394301) is 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide.
What is the SMILES notation for 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide?
The canonical SMILES for 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide is CC[C@H]1CN(c2ncc(C(=O)NC3CC3)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide?
The InChIKey is MTQZOCNPQLFHLE-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H35ClN6O2/c1-3-22-17-33(25-18(2)30-24(16-29-25)26(35)31-21-8-9-21)14-15-34(22)23-10-12-32(13-11-23)27(36)19-4-6-20(28)7-5-19/h4-7,16,21-23H,3,8-15,17H2,1-2H3,(H,31,35)/t22-/m0/s1.
What are the key properties of 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide?
5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide has a molecular weight of 511.07 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide is sourced from PubChem (CID 57394301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).