N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide

C21H24ClN5O3S — CID 46671652

IUPACN-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c2cnn(C(C)C)c2n1
InChIInChI=1S/C21H24ClN5O3S/c1-13(2)27-20-17(12-23-27)16(10-14(3)24-20)21(28)25-15-6-7-18(22)19(11-15)31(29,30)26-8-4-5-9-26/h6-7,10-13H,4-5,8-9H2,1-3H3,(H,25,28)
InChIKeyWPMJTEOWVVTSOD-UHFFFAOYSA-N
MW461.98 g/mol
LogP4.01
Rot. Bonds5

About N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide

N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide (PubChem CID 46671652) has the molecular formula C21H24ClN5O3S and a molecular weight of 461.98 g/mol. Its IUPAC name is N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
PubChem CID46671652
Molecular FormulaC21H24ClN5O3S
Molecular Weight461.98 g/mol
Exact Mass461.13
IUPAC NameN-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c2cnn(C(C)C)c2n1
InChIInChI=1S/C21H24ClN5O3S/c1-13(2)27-20-17(12-23-27)16(10-14(3)24-20)21(28)25-15-6-7-18(22)19(11-15)31(29,30)26-8-4-5-9-26/h6-7,10-13H,4-5,8-9H2,1-3H3,(H,25,28)
InChIKeyWPMJTEOWVVTSOD-UHFFFAOYSA-N
XLogP4.01
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.98
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide?
The IUPAC name of N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide (CID 46671652) is N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide is Cc1cc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c2cnn(C(C)C)c2n1.
What is the InChIKey of N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide?
The InChIKey is WPMJTEOWVVTSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O3S/c1-13(2)27-20-17(12-23-27)16(10-14(3)24-20)21(28)25-15-6-7-18(22)19(11-15)31(29,30)26-8-4-5-9-26/h6-7,10-13H,4-5,8-9H2,1-3H3,(H,25,28).
What are the key properties of N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide?
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide has a molecular weight of 461.98 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 46671652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).