4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-6-(dimethylamino)-1-(pyridin-3-ylmethyl)pyridin-2-one

C26H29ClN6O3S — CID 118959504

IUPAC4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-6-(dimethylamino)-1-(pyridin-3-ylmethyl)pyridin-2-one
SMILESCN(C)c1cc(-c2cc(NCc3ccc(Cl)s3)n(C(=O)C(C)(C)CO)n2)cc(=O)n1Cc1cccnc1
InChIInChI=1S/C26H29ClN6O3S/c1-26(2,16-34)25(36)33-22(29-14-19-7-8-21(27)37-19)12-20(30-33)18-10-23(31(3)4)32(24(35)11-18)15-17-6-5-9-28-13-17/h5-13,29,34H,14-16H2,1-4H3
InChIKeyXJDAFQZYSNGDAC-UHFFFAOYSA-N
MW541.08 g/mol
LogP4.21
Rot. Bonds9

About 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-6-(dimethylamino)-1-(pyridin-3-ylmethyl)pyridin-2-one

4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-6-(dimethylamino)-1-(pyridin-3-ylmethyl)pyridin-2-one (PubChem CID 118959504) has the molecular formula C26H29ClN6O3S and a molecular weight of 541.08 g/mol. Its IUPAC name is 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-6-(dimethylamino)-1-(pyridin-3-ylmethyl)pyridin-2-one.

Molecular Properties

Compound Name4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-6-(dimethylamino)-1-(pyridin-3-ylmethyl)pyridin-2-one
PubChem CID118959504
Molecular FormulaC26H29ClN6O3S
Molecular Weight541.08 g/mol
Exact Mass540.17
IUPAC Name4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-6-(dimethylamino)-1-(pyridin-3-ylmethyl)pyridin-2-one
SMILESCN(C)c1cc(-c2cc(NCc3ccc(Cl)s3)n(C(=O)C(C)(C)CO)n2)cc(=O)n1Cc1cccnc1
InChIInChI=1S/C26H29ClN6O3S/c1-26(2,16-34)25(36)33-22(29-14-19-7-8-21(27)37-19)12-20(30-33)18-10-23(31(3)4)32(24(35)11-18)15-17-6-5-9-28-13-17/h5-13,29,34H,14-16H2,1-4H3
InChIKeyXJDAFQZYSNGDAC-UHFFFAOYSA-N
XLogP4.21
TPSA105.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.08
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-6-(dimethylamino)-1-(pyridin-3-ylmethyl)pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-6-(dimethylamino)-1-(pyridin-3-ylmethyl)pyridin-2-one?
The IUPAC name of 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-6-(dimethylamino)-1-(pyridin-3-ylmethyl)pyridin-2-one (CID 118959504) is 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-6-(dimethylamino)-1-(pyridin-3-ylmethyl)pyridin-2-one.
What is the SMILES notation for 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-6-(dimethylamino)-1-(pyridin-3-ylmethyl)pyridin-2-one?
The canonical SMILES for 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-6-(dimethylamino)-1-(pyridin-3-ylmethyl)pyridin-2-one is CN(C)c1cc(-c2cc(NCc3ccc(Cl)s3)n(C(=O)C(C)(C)CO)n2)cc(=O)n1Cc1cccnc1.
What is the InChIKey of 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-6-(dimethylamino)-1-(pyridin-3-ylmethyl)pyridin-2-one?
The InChIKey is XJDAFQZYSNGDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O3S/c1-26(2,16-34)25(36)33-22(29-14-19-7-8-21(27)37-19)12-20(30-33)18-10-23(31(3)4)32(24(35)11-18)15-17-6-5-9-28-13-17/h5-13,29,34H,14-16H2,1-4H3.
What are the key properties of 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-6-(dimethylamino)-1-(pyridin-3-ylmethyl)pyridin-2-one?
4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-6-(dimethylamino)-1-(pyridin-3-ylmethyl)pyridin-2-one has a molecular weight of 541.08 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-6-(dimethylamino)-1-(pyridin-3-ylmethyl)pyridin-2-one is sourced from PubChem (CID 118959504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).