3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-methylsulfonylethyl)pyrazine-2-carboxamide

C26H37Cl2N7O3S — CID 57397853

IUPAC3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-methylsulfonylethyl)pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NCCS(C)(=O)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H37Cl2N7O3S/c1-3-20-17-34(25-23(28)31-22(24(29)32-25)26(36)30-10-15-39(2,37)38)13-14-35(20)21-8-11-33(12-9-21)16-18-4-6-19(27)7-5-18/h4-7,20-21H,3,8-17H2,1-2H3,(H2,29,32)(H,30,36)/t20-/m0/s1
InChIKeyHUTJXCGDUXXLEB-FQEVSTJZSA-N
MW598.60 g/mol
LogP2.71
Rot. Bonds9

About 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-methylsulfonylethyl)pyrazine-2-carboxamide

3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-methylsulfonylethyl)pyrazine-2-carboxamide (PubChem CID 57397853) has the molecular formula C26H37Cl2N7O3S and a molecular weight of 598.60 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-methylsulfonylethyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-methylsulfonylethyl)pyrazine-2-carboxamide
PubChem CID57397853
Molecular FormulaC26H37Cl2N7O3S
Molecular Weight598.60 g/mol
Exact Mass597.21
IUPAC Name3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-methylsulfonylethyl)pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NCCS(C)(=O)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H37Cl2N7O3S/c1-3-20-17-34(25-23(28)31-22(24(29)32-25)26(36)30-10-15-39(2,37)38)13-14-35(20)21-8-11-33(12-9-21)16-18-4-6-19(27)7-5-18/h4-7,20-21H,3,8-17H2,1-2H3,(H2,29,32)(H,30,36)/t20-/m0/s1
InChIKeyHUTJXCGDUXXLEB-FQEVSTJZSA-N
XLogP2.71
TPSA124.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.60
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-methylsulfonylethyl)pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-methylsulfonylethyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-methylsulfonylethyl)pyrazine-2-carboxamide (CID 57397853) is 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-methylsulfonylethyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-methylsulfonylethyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-methylsulfonylethyl)pyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(=O)NCCS(C)(=O)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-methylsulfonylethyl)pyrazine-2-carboxamide?
The InChIKey is HUTJXCGDUXXLEB-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H37Cl2N7O3S/c1-3-20-17-34(25-23(28)31-22(24(29)32-25)26(36)30-10-15-39(2,37)38)13-14-35(20)21-8-11-33(12-9-21)16-18-4-6-19(27)7-5-18/h4-7,20-21H,3,8-17H2,1-2H3,(H2,29,32)(H,30,36)/t20-/m0/s1.
What are the key properties of 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-methylsulfonylethyl)pyrazine-2-carboxamide?
3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-methylsulfonylethyl)pyrazine-2-carboxamide has a molecular weight of 598.60 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-methylsulfonylethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 57397853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).