6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]-5-(dimethylamino)-1-(2-pyrazin-2-ylethyl)pyridin-2-one

C26H24ClN7O3S — CID 118959831

IUPAC6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]-5-(dimethylamino)-1-(2-pyrazin-2-ylethyl)pyridin-2-one
SMILESCN(C)c1ccc(=O)n(CCc2cnccn2)c1-c1cc(NCc2ccc(Cl)s2)n(C(=O)c2ccco2)n1
InChIInChI=1S/C26H24ClN7O3S/c1-32(2)20-6-8-24(35)33(12-9-17-15-28-10-11-29-17)25(20)19-14-23(30-16-18-5-7-22(27)38-18)34(31-19)26(36)21-4-3-13-37-21/h3-8,10-11,13-15,30H,9,12,16H2,1-2H3
InChIKeyAPEMAHRIVINWPJ-UHFFFAOYSA-N
MW550.04 g/mol
LogP4.42
Rot. Bonds9

About 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]-5-(dimethylamino)-1-(2-pyrazin-2-ylethyl)pyridin-2-one

6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]-5-(dimethylamino)-1-(2-pyrazin-2-ylethyl)pyridin-2-one (PubChem CID 118959831) has the molecular formula C26H24ClN7O3S and a molecular weight of 550.04 g/mol. Its IUPAC name is 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]-5-(dimethylamino)-1-(2-pyrazin-2-ylethyl)pyridin-2-one.

Molecular Properties

Compound Name6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]-5-(dimethylamino)-1-(2-pyrazin-2-ylethyl)pyridin-2-one
PubChem CID118959831
Molecular FormulaC26H24ClN7O3S
Molecular Weight550.04 g/mol
Exact Mass549.13
IUPAC Name6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]-5-(dimethylamino)-1-(2-pyrazin-2-ylethyl)pyridin-2-one
SMILESCN(C)c1ccc(=O)n(CCc2cnccn2)c1-c1cc(NCc2ccc(Cl)s2)n(C(=O)c2ccco2)n1
InChIInChI=1S/C26H24ClN7O3S/c1-32(2)20-6-8-24(35)33(12-9-17-15-28-10-11-29-17)25(20)19-14-23(30-16-18-5-7-22(27)38-18)34(31-19)26(36)21-4-3-13-37-21/h3-8,10-11,13-15,30H,9,12,16H2,1-2H3
InChIKeyAPEMAHRIVINWPJ-UHFFFAOYSA-N
XLogP4.42
TPSA111.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.04
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]-5-(dimethylamino)-1-(2-pyrazin-2-ylethyl)pyridin-2-one?
The IUPAC name of 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]-5-(dimethylamino)-1-(2-pyrazin-2-ylethyl)pyridin-2-one (CID 118959831) is 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]-5-(dimethylamino)-1-(2-pyrazin-2-ylethyl)pyridin-2-one.
What is the SMILES notation for 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]-5-(dimethylamino)-1-(2-pyrazin-2-ylethyl)pyridin-2-one?
The canonical SMILES for 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]-5-(dimethylamino)-1-(2-pyrazin-2-ylethyl)pyridin-2-one is CN(C)c1ccc(=O)n(CCc2cnccn2)c1-c1cc(NCc2ccc(Cl)s2)n(C(=O)c2ccco2)n1.
What is the InChIKey of 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]-5-(dimethylamino)-1-(2-pyrazin-2-ylethyl)pyridin-2-one?
The InChIKey is APEMAHRIVINWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN7O3S/c1-32(2)20-6-8-24(35)33(12-9-17-15-28-10-11-29-17)25(20)19-14-23(30-16-18-5-7-22(27)38-18)34(31-19)26(36)21-4-3-13-37-21/h3-8,10-11,13-15,30H,9,12,16H2,1-2H3.
What are the key properties of 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]-5-(dimethylamino)-1-(2-pyrazin-2-ylethyl)pyridin-2-one?
6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]-5-(dimethylamino)-1-(2-pyrazin-2-ylethyl)pyridin-2-one has a molecular weight of 550.04 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]-5-(dimethylamino)-1-(2-pyrazin-2-ylethyl)pyridin-2-one is sourced from PubChem (CID 118959831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).