3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide

C25H35ClN8O4 — CID 58767338

IUPAC3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(C(=O)c2ccc(C)[nH]c2=O)CC1
InChIInChI=1S/C25H35ClN8O4/c1-3-16-14-33(22-20(26)30-19(21(27)31-22)24(37)28-8-13-35)11-12-34(16)17-6-9-32(10-7-17)25(38)18-5-4-15(2)29-23(18)36/h4-5,16-17,35H,3,6-14H2,1-2H3,(H2,27,31)(H,28,37)(H,29,36)/t16-/m0/s1
InChIKeyPYRUEESOCGZXPJ-INIZCTEOSA-N
MW547.06 g/mol
LogP0.64
Rot. Bonds7

About 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide

3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide (PubChem CID 58767338) has the molecular formula C25H35ClN8O4 and a molecular weight of 547.06 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)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-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide
PubChem CID58767338
Molecular FormulaC25H35ClN8O4
Molecular Weight547.06 g/mol
Exact Mass546.25
IUPAC Name3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(C(=O)c2ccc(C)[nH]c2=O)CC1
InChIInChI=1S/C25H35ClN8O4/c1-3-16-14-33(22-20(26)30-19(21(27)31-22)24(37)28-8-13-35)11-12-34(16)17-6-9-32(10-7-17)25(38)18-5-4-15(2)29-23(18)36/h4-5,16-17,35H,3,6-14H2,1-2H3,(H2,27,31)(H,28,37)(H,29,36)/t16-/m0/s1
InChIKeyPYRUEESOCGZXPJ-INIZCTEOSA-N
XLogP0.64
TPSA160.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.06
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)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 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)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-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide (CID 58767338) is 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)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-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)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-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)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(C(=O)c2ccc(C)[nH]c2=O)CC1.
What is the InChIKey of 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide?
The InChIKey is PYRUEESOCGZXPJ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H35ClN8O4/c1-3-16-14-33(22-20(26)30-19(21(27)31-22)24(37)28-8-13-35)11-12-34(16)17-6-9-32(10-7-17)25(38)18-5-4-15(2)29-23(18)36/h4-5,16-17,35H,3,6-14H2,1-2H3,(H2,27,31)(H,28,37)(H,29,36)/t16-/m0/s1.
What are the key properties of 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide?
3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide has a molecular weight of 547.06 g/mol, XLogP of 0.64, 7 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-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 58767338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).