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

C23H28ClF3N8O2 — CID 57396055

IUPAC5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2ncc(C(N)=O)nc2C(F)(F)F)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIInChI=1S/C23H28ClF3N8O2/c1-2-13-12-34(21-18(23(25,26)27)31-16(11-30-21)20(29)36)9-10-35(13)14-5-7-33(8-6-14)22(37)15-3-4-17(24)32-19(15)28/h3-4,11,13-14H,2,5-10,12H2,1H3,(H2,28,32)(H2,29,36)/t13-/m0/s1
InChIKeyKGJPFBXODXYPGM-ZDUSSCGKSA-N
MW540.98 g/mol
LogP2.43
Rot. Bonds5

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

5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide (PubChem CID 57396055) has the molecular formula C23H28ClF3N8O2 and a molecular weight of 540.98 g/mol. Its IUPAC name is 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-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]-6-(trifluoromethyl)pyrazine-2-carboxamide
PubChem CID57396055
Molecular FormulaC23H28ClF3N8O2
Molecular Weight540.98 g/mol
Exact Mass540.20
IUPAC Name5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2ncc(C(N)=O)nc2C(F)(F)F)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIInChI=1S/C23H28ClF3N8O2/c1-2-13-12-34(21-18(23(25,26)27)31-16(11-30-21)20(29)36)9-10-35(13)14-5-7-33(8-6-14)22(37)15-3-4-17(24)32-19(15)28/h3-4,11,13-14H,2,5-10,12H2,1H3,(H2,28,32)(H2,29,36)/t13-/m0/s1
InChIKeyKGJPFBXODXYPGM-ZDUSSCGKSA-N
XLogP2.43
TPSA134.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.98
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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]-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]-6-(trifluoromethyl)pyrazine-2-carboxamide (CID 57396055) is 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-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]-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]-6-(trifluoromethyl)pyrazine-2-carboxamide is CC[C@H]1CN(c2ncc(C(N)=O)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]-6-(trifluoromethyl)pyrazine-2-carboxamide?
The InChIKey is KGJPFBXODXYPGM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H28ClF3N8O2/c1-2-13-12-34(21-18(23(25,26)27)31-16(11-30-21)20(29)36)9-10-35(13)14-5-7-33(8-6-14)22(37)15-3-4-17(24)32-19(15)28/h3-4,11,13-14H,2,5-10,12H2,1H3,(H2,28,32)(H2,29,36)/t13-/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]-6-(trifluoromethyl)pyrazine-2-carboxamide?
5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide has a molecular weight of 540.98 g/mol, XLogP of 2.43, 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]-6-(trifluoromethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 57396055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).