3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(3-fluoro-2-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide

C26H37ClFN7O3 — CID 88978214

About 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(3-fluoro-2-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide

3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(3-fluoro-2-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide (PubChem CID 88978214) has the molecular formula C26H37ClFN7O3 and a molecular weight of 550.08 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(3-fluoro-2-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(3-fluoro-2-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide
• PubChem CID: 88978214
• Molecular Formula: C26H37ClFN7O3
• Molecular Weight: 550.08 g/mol
• Exact Mass: 549.26
• IUPAC Name: 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(3-fluoro-2-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide
• SMILES: CC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(Cc2ccc(C)c(F)c2O)CC1
• InChI: InChI=1S/C26H37ClFN7O3/c1-3-18-15-34(25-23(27)31-21(24(29)32-25)26(38)30-8-13-36)11-12-35(18)19-6-9-33(10-7-19)14-17-5-4-16(2)20(28)22(17)37/h4-5,18-19,36-37H,3,6-15H2,1-2H3,(H2,29,32)(H,30,38)/t18-/m0/s1
• InChIKey: QUPFYLZCESSHIZ-SFHVURJKSA-N
• XLogP: 2.15
• TPSA: 131.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.08
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(3-fluoro-2-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide?

The IUPAC name of 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(3-fluoro-2-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide (CID 88978214) is 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(3-fluoro-2-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(3-fluoro-2-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(3-fluoro-2-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(Cc2ccc(C)c(F)c2O)CC1.

What is the InChIKey of 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(3-fluoro-2-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide?

The InChIKey is QUPFYLZCESSHIZ-SFHVURJKSA-N. The full InChI is InChI=1S/C26H37ClFN7O3/c1-3-18-15-34(25-23(27)31-21(24(29)32-25)26(38)30-8-13-36)11-12-35(18)19-6-9-33(10-7-19)14-17-5-4-16(2)20(28)22(17)37/h4-5,18-19,36-37H,3,6-15H2,1-2H3,(H2,29,32)(H,30,38)/t18-/m0/s1.

What are the key properties of 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(3-fluoro-2-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide?

3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(3-fluoro-2-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide has a molecular weight of 550.08 g/mol, XLogP of 2.15, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(3-fluoro-2-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 88978214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).