N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-6-(2,5-dimethylfuran-3-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide

C25H26ClN5O3 — CID 24596747

IUPACN-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-6-(2,5-dimethylfuran-3-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1cc(-c2cc(C(=O)NCC(=O)Nc3cccc(Cl)c3C)c3cnn(C(C)C)c3n2)c(C)o1
InChIInChI=1S/C25H26ClN5O3/c1-13(2)31-24-19(11-28-31)18(10-22(30-24)17-9-14(3)34-16(17)5)25(33)27-12-23(32)29-21-8-6-7-20(26)15(21)4/h6-11,13H,12H2,1-5H3,(H,27,33)(H,29,32)
InChIKeyVUYDXFXXLHIHJB-UHFFFAOYSA-N
MW479.97 g/mol
LogP5.22
Rot. Bonds6

About N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-6-(2,5-dimethylfuran-3-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide

N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-6-(2,5-dimethylfuran-3-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 24596747) has the molecular formula C25H26ClN5O3 and a molecular weight of 479.97 g/mol. Its IUPAC name is N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-6-(2,5-dimethylfuran-3-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-6-(2,5-dimethylfuran-3-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
PubChem CID24596747
Molecular FormulaC25H26ClN5O3
Molecular Weight479.97 g/mol
Exact Mass479.17
IUPAC NameN-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-6-(2,5-dimethylfuran-3-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1cc(-c2cc(C(=O)NCC(=O)Nc3cccc(Cl)c3C)c3cnn(C(C)C)c3n2)c(C)o1
InChIInChI=1S/C25H26ClN5O3/c1-13(2)31-24-19(11-28-31)18(10-22(30-24)17-9-14(3)34-16(17)5)25(33)27-12-23(32)29-21-8-6-7-20(26)15(21)4/h6-11,13H,12H2,1-5H3,(H,27,33)(H,29,32)
InChIKeyVUYDXFXXLHIHJB-UHFFFAOYSA-N
XLogP5.22
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.97
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-6-(2,5-dimethylfuran-3-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?
The IUPAC name of N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-6-(2,5-dimethylfuran-3-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide (CID 24596747) is N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-6-(2,5-dimethylfuran-3-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-6-(2,5-dimethylfuran-3-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-6-(2,5-dimethylfuran-3-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide is Cc1cc(-c2cc(C(=O)NCC(=O)Nc3cccc(Cl)c3C)c3cnn(C(C)C)c3n2)c(C)o1.
What is the InChIKey of N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-6-(2,5-dimethylfuran-3-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?
The InChIKey is VUYDXFXXLHIHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O3/c1-13(2)31-24-19(11-28-31)18(10-22(30-24)17-9-14(3)34-16(17)5)25(33)27-12-23(32)29-21-8-6-7-20(26)15(21)4/h6-11,13H,12H2,1-5H3,(H,27,33)(H,29,32).
What are the key properties of N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-6-(2,5-dimethylfuran-3-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?
N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-6-(2,5-dimethylfuran-3-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 479.97 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-6-(2,5-dimethylfuran-3-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 24596747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).