5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyrazine-2-carboxamide

C24H30ClF3N8O2 — CID 57394299

IUPAC5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2ncc(C(=O)NC)nc2C(F)(F)F)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIInChI=1S/C24H30ClF3N8O2/c1-3-14-13-35(21-19(24(26,27)28)32-17(12-31-21)22(37)30-2)10-11-36(14)15-6-8-34(9-7-15)23(38)16-4-5-18(25)33-20(16)29/h4-5,12,14-15H,3,6-11,13H2,1-2H3,(H2,29,33)(H,30,37)/t14-/m0/s1
InChIKeyVMEJSBYATPPBRJ-AWEZNQCLSA-N
MW555.01 g/mol
LogP2.69
Rot. Bonds5

About 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyrazine-2-carboxamide

5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyrazine-2-carboxamide (PubChem CID 57394299) has the molecular formula C24H30ClF3N8O2 and a molecular weight of 555.01 g/mol. Its IUPAC name is 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyrazine-2-carboxamide
PubChem CID57394299
Molecular FormulaC24H30ClF3N8O2
Molecular Weight555.01 g/mol
Exact Mass554.21
IUPAC Name5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2ncc(C(=O)NC)nc2C(F)(F)F)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIInChI=1S/C24H30ClF3N8O2/c1-3-14-13-35(21-19(24(26,27)28)32-17(12-31-21)22(37)30-2)10-11-36(14)15-6-8-34(9-7-15)23(38)16-4-5-18(25)33-20(16)29/h4-5,12,14-15H,3,6-11,13H2,1-2H3,(H2,29,33)(H,30,37)/t14-/m0/s1
InChIKeyVMEJSBYATPPBRJ-AWEZNQCLSA-N
XLogP2.69
TPSA120.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.01
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyrazine-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyrazine-2-carboxamide?
The IUPAC name of 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyrazine-2-carboxamide (CID 57394299) is 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyrazine-2-carboxamide.
What is the SMILES notation for 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyrazine-2-carboxamide?
The canonical SMILES for 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyrazine-2-carboxamide is CC[C@H]1CN(c2ncc(C(=O)NC)nc2C(F)(F)F)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1.
What is the InChIKey of 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyrazine-2-carboxamide?
The InChIKey is VMEJSBYATPPBRJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H30ClF3N8O2/c1-3-14-13-35(21-19(24(26,27)28)32-17(12-31-21)22(37)30-2)10-11-36(14)15-6-8-34(9-7-15)23(38)16-4-5-18(25)33-20(16)29/h4-5,12,14-15H,3,6-11,13H2,1-2H3,(H2,29,33)(H,30,37)/t14-/m0/s1.
What are the key properties of 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyrazine-2-carboxamide?
5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyrazine-2-carboxamide has a molecular weight of 555.01 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 57394299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).