N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-indazole-5-carboxamide;N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

C39H43N9O6S2 — CID 66610383

IUPACN-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-indazole-5-carboxamide;N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc2[nH]ncc2c1.O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cnc2[nH]ncc2c1
InChIInChI=1S/C20H22N4O3S.C19H21N5O3S/c25-20(16-6-9-19-17(12-16)14-22-23-19)21-13-15-4-7-18(8-5-15)28(26,27)24-10-2-1-3-11-24;25-19(16-10-15-13-22-23-18(15)20-12-16)21-11-14-4-6-17(7-5-14)28(26,27)24-8-2-1-3-9-24/h4-9,12,14H,1-3,10-11,13H2,(H,21,25)(H,22,23);4-7,10,12-13H,1-3,8-9,11H2,(H,21,25)(H,20,22,23)
InChIKeyURQVWYXQYVCWGQ-UHFFFAOYSA-N
MW797.96 g/mol
LogP4.73
Rot. Bonds10

About N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-indazole-5-carboxamide;N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-indazole-5-carboxamide;N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 66610383) has the molecular formula C39H43N9O6S2 and a molecular weight of 797.96 g/mol. Its IUPAC name is N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-indazole-5-carboxamide;N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-indazole-5-carboxamide;N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID66610383
Molecular FormulaC39H43N9O6S2
Molecular Weight797.96 g/mol
Exact Mass797.28
IUPAC NameN-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-indazole-5-carboxamide;N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc2[nH]ncc2c1.O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cnc2[nH]ncc2c1
InChIInChI=1S/C20H22N4O3S.C19H21N5O3S/c25-20(16-6-9-19-17(12-16)14-22-23-19)21-13-15-4-7-18(8-5-15)28(26,27)24-10-2-1-3-11-24;25-19(16-10-15-13-22-23-18(15)20-12-16)21-11-14-4-6-17(7-5-14)28(26,27)24-8-2-1-3-9-24/h4-9,12,14H,1-3,10-11,13H2,(H,21,25)(H,22,23);4-7,10,12-13H,1-3,8-9,11H2,(H,21,25)(H,20,22,23)
InChIKeyURQVWYXQYVCWGQ-UHFFFAOYSA-N
XLogP4.73
TPSA203.21 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500797.96
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-indazole-5-carboxamide;N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-indazole-5-carboxamide;N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide (CID 66610383) is N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-indazole-5-carboxamide;N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-indazole-5-carboxamide;N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-indazole-5-carboxamide;N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide is O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc2[nH]ncc2c1.O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cnc2[nH]ncc2c1.
What is the InChIKey of N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-indazole-5-carboxamide;N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is URQVWYXQYVCWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S.C19H21N5O3S/c25-20(16-6-9-19-17(12-16)14-22-23-19)21-13-15-4-7-18(8-5-15)28(26,27)24-10-2-1-3-11-24;25-19(16-10-15-13-22-23-18(15)20-12-16)21-11-14-4-6-17(7-5-14)28(26,27)24-8-2-1-3-9-24/h4-9,12,14H,1-3,10-11,13H2,(H,21,25)(H,22,23);4-7,10,12-13H,1-3,8-9,11H2,(H,21,25)(H,20,22,23).
What are the key properties of N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-indazole-5-carboxamide;N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-indazole-5-carboxamide;N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 797.96 g/mol, XLogP of 4.73, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-indazole-5-carboxamide;N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 66610383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).