N-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide

C21H17F2N5O2S — CID 32903006

IUPACN-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1nn(C)c2nc(-c3cccs3)cc(C(=O)NCC(=O)Nc3ccc(F)c(F)c3)c12
InChIInChI=1S/C21H17F2N5O2S/c1-11-19-13(9-16(17-4-3-7-31-17)26-20(19)28(2)27-11)21(30)24-10-18(29)25-12-5-6-14(22)15(23)8-12/h3-9H,10H2,1-2H3,(H,24,30)(H,25,29)
InChIKeyKYUCGAQSGJYITJ-UHFFFAOYSA-N
MW441.46 g/mol
LogP3.65
Rot. Bonds5

About N-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide

N-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 32903006) has the molecular formula C21H17F2N5O2S and a molecular weight of 441.46 g/mol. Its IUPAC name is N-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
PubChem CID32903006
Molecular FormulaC21H17F2N5O2S
Molecular Weight441.46 g/mol
Exact Mass441.11
IUPAC NameN-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1nn(C)c2nc(-c3cccs3)cc(C(=O)NCC(=O)Nc3ccc(F)c(F)c3)c12
InChIInChI=1S/C21H17F2N5O2S/c1-11-19-13(9-16(17-4-3-7-31-17)26-20(19)28(2)27-11)21(30)24-10-18(29)25-12-5-6-14(22)15(23)8-12/h3-9H,10H2,1-2H3,(H,24,30)(H,25,29)
InChIKeyKYUCGAQSGJYITJ-UHFFFAOYSA-N
XLogP3.65
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-chloro-5-(propanoylamino)phenyl]-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 55799425
1,3-dimethyl-N-[3-(methylamino)propyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 119432081
N-(3-hydroxybutyl)-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 111428920
N-(4-carbamoyl-3-methylphenyl)-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 56518414
1,3-dimethyl-N-[(3-methylphenyl)methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 55558498
N-(1-ethylpyrazol-4-yl)-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 44823072
N-(3,4-difluorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 30851560
N-(1-hydroxy-2-methylpropan-2-yl)-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 110001025
N-[3-(difluoromethoxy)-4-methoxyphenyl]-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 36811606
1,3-dimethyl-N-(2-pyridin-2-ylethyl)-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 39898025
1,3-dimethyl-N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 44822812
1,3-dimethyl-N-(pyrrolidin-2-ylmethyl)-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 119512509

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?
The IUPAC name of N-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide (CID 32903006) is N-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide is Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)NCC(=O)Nc3ccc(F)c(F)c3)c12.
What is the InChIKey of N-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?
The InChIKey is KYUCGAQSGJYITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O2S/c1-11-19-13(9-16(17-4-3-7-31-17)26-20(19)28(2)27-11)21(30)24-10-18(29)25-12-5-6-14(22)15(23)8-12/h3-9H,10H2,1-2H3,(H,24,30)(H,25,29).
What are the key properties of N-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?
N-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 441.46 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 32903006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).