5-[4-[1-(2-amino-6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[(3,4-difluorophenyl)methylamino]-6-oxo-1H-pyrazine-2-carboxylic acid

C29H34F2N8O5 — CID 143284121

IUPAC5-[4-[1-(2-amino-6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[(3,4-difluorophenyl)methylamino]-6-oxo-1H-pyrazine-2-carboxylic acid
SMILESCCC1CN(c2nc(NCc3ccc(F)c(F)c3)c(C(=O)O)[nH]c2=O)CCN1C1CCN(C(=O)c2ccc(=O)[nH]c2N)CC1
InChIInChI=1S/C29H34F2N8O5/c1-2-17-15-38(11-12-39(17)18-7-9-37(10-8-18)28(42)19-4-6-22(40)34-24(19)32)26-27(41)35-23(29(43)44)25(36-26)33-14-16-3-5-20(30)21(31)13-16/h3-6,13,17-18H,2,7-12,14-15H2,1H3,(H,33,36)(H,35,41)(H,43,44)(H3,32,34,40)
InChIKeyGLJOAHYNOWFSFV-UHFFFAOYSA-N
MW612.64 g/mol
LogP1.83
Rot. Bonds8

About 5-[4-[1-(2-amino-6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[(3,4-difluorophenyl)methylamino]-6-oxo-1H-pyrazine-2-carboxylic acid

5-[4-[1-(2-amino-6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[(3,4-difluorophenyl)methylamino]-6-oxo-1H-pyrazine-2-carboxylic acid (PubChem CID 143284121) has the molecular formula C29H34F2N8O5 and a molecular weight of 612.64 g/mol. Its IUPAC name is 5-[4-[1-(2-amino-6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[(3,4-difluorophenyl)methylamino]-6-oxo-1H-pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[1-(2-amino-6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[(3,4-difluorophenyl)methylamino]-6-oxo-1H-pyrazine-2-carboxylic acid
PubChem CID143284121
Molecular FormulaC29H34F2N8O5
Molecular Weight612.64 g/mol
Exact Mass612.26
IUPAC Name5-[4-[1-(2-amino-6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[(3,4-difluorophenyl)methylamino]-6-oxo-1H-pyrazine-2-carboxylic acid
SMILESCCC1CN(c2nc(NCc3ccc(F)c(F)c3)c(C(=O)O)[nH]c2=O)CCN1C1CCN(C(=O)c2ccc(=O)[nH]c2N)CC1
InChIInChI=1S/C29H34F2N8O5/c1-2-17-15-38(11-12-39(17)18-7-9-37(10-8-18)28(42)19-4-6-22(40)34-24(19)32)26-27(41)35-23(29(43)44)25(36-26)33-14-16-3-5-20(30)21(31)13-16/h3-6,13,17-18H,2,7-12,14-15H2,1H3,(H,33,36)(H,35,41)(H,43,44)(H3,32,34,40)
InChIKeyGLJOAHYNOWFSFV-UHFFFAOYSA-N
XLogP1.83
TPSA180.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.64
LogP ≤ 51.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-(2-amino-6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[(3,4-difluorophenyl)methylamino]-6-oxo-1H-pyrazine-2-carboxylic acid?
The IUPAC name of 5-[4-[1-(2-amino-6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[(3,4-difluorophenyl)methylamino]-6-oxo-1H-pyrazine-2-carboxylic acid (CID 143284121) is 5-[4-[1-(2-amino-6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[(3,4-difluorophenyl)methylamino]-6-oxo-1H-pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[4-[1-(2-amino-6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[(3,4-difluorophenyl)methylamino]-6-oxo-1H-pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[4-[1-(2-amino-6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[(3,4-difluorophenyl)methylamino]-6-oxo-1H-pyrazine-2-carboxylic acid is CCC1CN(c2nc(NCc3ccc(F)c(F)c3)c(C(=O)O)[nH]c2=O)CCN1C1CCN(C(=O)c2ccc(=O)[nH]c2N)CC1.
What is the InChIKey of 5-[4-[1-(2-amino-6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[(3,4-difluorophenyl)methylamino]-6-oxo-1H-pyrazine-2-carboxylic acid?
The InChIKey is GLJOAHYNOWFSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N8O5/c1-2-17-15-38(11-12-39(17)18-7-9-37(10-8-18)28(42)19-4-6-22(40)34-24(19)32)26-27(41)35-23(29(43)44)25(36-26)33-14-16-3-5-20(30)21(31)13-16/h3-6,13,17-18H,2,7-12,14-15H2,1H3,(H,33,36)(H,35,41)(H,43,44)(H3,32,34,40).
What are the key properties of 5-[4-[1-(2-amino-6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[(3,4-difluorophenyl)methylamino]-6-oxo-1H-pyrazine-2-carboxylic acid?
5-[4-[1-(2-amino-6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[(3,4-difluorophenyl)methylamino]-6-oxo-1H-pyrazine-2-carboxylic acid has a molecular weight of 612.64 g/mol, XLogP of 1.83, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-(2-amino-6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[(3,4-difluorophenyl)methylamino]-6-oxo-1H-pyrazine-2-carboxylic acid is sourced from PubChem (CID 143284121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).