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

IUPAC3-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
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(Cc2ccc(C)c(F)c2O)CC1
InChIInChI=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
InChIKeyQUPFYLZCESSHIZ-SFHVURJKSA-N
MW550.08 g/mol
LogP2.15
Rot. Bonds8

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 Name3-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 CID88978214
Molecular FormulaC26H37ClFN7O3
Molecular Weight550.08 g/mol
Exact Mass549.26
IUPAC Name3-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
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(Cc2ccc(C)c(F)c2O)CC1
InChIInChI=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
InChIKeyQUPFYLZCESSHIZ-SFHVURJKSA-N
XLogP2.15
TPSA131.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.08
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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).