N-[[4-[[4-(2,2,2-trifluoroethylamino)cyclohexyl]sulfamoyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

C22H25F3N6O3S — CID 71727570

IUPACN-[[4-[[4-(2,2,2-trifluoroethylamino)cyclohexyl]sulfamoyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)NC2CCC(NCC(F)(F)F)CC2)cc1)c1cnc2[nH]ncc2c1
InChIInChI=1S/C22H25F3N6O3S/c23-22(24,25)13-28-17-3-5-18(6-4-17)31-35(33,34)19-7-1-14(2-8-19)10-27-21(32)16-9-15-12-29-30-20(15)26-11-16/h1-2,7-9,11-12,17-18,28,31H,3-6,10,13H2,(H,27,32)(H,26,29,30)
InChIKeyFTYOMQLZOFBQNW-UHFFFAOYSA-N
MW510.54 g/mol
LogP2.63
Rot. Bonds8

About N-[[4-[[4-(2,2,2-trifluoroethylamino)cyclohexyl]sulfamoyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

N-[[4-[[4-(2,2,2-trifluoroethylamino)cyclohexyl]sulfamoyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 71727570) has the molecular formula C22H25F3N6O3S and a molecular weight of 510.54 g/mol. Its IUPAC name is N-[[4-[[4-(2,2,2-trifluoroethylamino)cyclohexyl]sulfamoyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[[4-[[4-(2,2,2-trifluoroethylamino)cyclohexyl]sulfamoyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID71727570
Molecular FormulaC22H25F3N6O3S
Molecular Weight510.54 g/mol
Exact Mass510.17
IUPAC NameN-[[4-[[4-(2,2,2-trifluoroethylamino)cyclohexyl]sulfamoyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)NC2CCC(NCC(F)(F)F)CC2)cc1)c1cnc2[nH]ncc2c1
InChIInChI=1S/C22H25F3N6O3S/c23-22(24,25)13-28-17-3-5-18(6-4-17)31-35(33,34)19-7-1-14(2-8-19)10-27-21(32)16-9-15-12-29-30-20(15)26-11-16/h1-2,7-9,11-12,17-18,28,31H,3-6,10,13H2,(H,27,32)(H,26,29,30)
InChIKeyFTYOMQLZOFBQNW-UHFFFAOYSA-N
XLogP2.63
TPSA128.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.54
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(oxan-4-ylsulfamoyl)phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 71726997
N-[[4-[4-(3,3-difluorobutyl)piperidin-1-yl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 158088152
4-(cyclopropylsulfamoyl)-N-[(4-fluorophenyl)methyl]benzamide
CID 17496581
6-chloro-N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]pyridine-3-carboxamide
CID 55845607
N-[[4-(4-aminopiperidin-1-yl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 66613641
N-[[4-[3-(2,2-difluoroethylamino)pentyl-methylsulfamoyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 147760133
N-[[4-(4-butylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 66613556
N-[[4-[4-(pyrrolidine-1-carbonyl)phenyl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 70984780
N-[[4-(1-benzoylpiperidin-4-yl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 118005479
N-[[4-(3-ethylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 90012417
N-[[4-(4-fluoro-3-methoxyphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 66613856
N-[[4-(2-ethyl-5-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 138593064

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[4-(2,2,2-trifluoroethylamino)cyclohexyl]sulfamoyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-[[4-[[4-(2,2,2-trifluoroethylamino)cyclohexyl]sulfamoyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide (CID 71727570) is N-[[4-[[4-(2,2,2-trifluoroethylamino)cyclohexyl]sulfamoyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[[4-[[4-(2,2,2-trifluoroethylamino)cyclohexyl]sulfamoyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-[[4-[[4-(2,2,2-trifluoroethylamino)cyclohexyl]sulfamoyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide is O=C(NCc1ccc(S(=O)(=O)NC2CCC(NCC(F)(F)F)CC2)cc1)c1cnc2[nH]ncc2c1.
What is the InChIKey of N-[[4-[[4-(2,2,2-trifluoroethylamino)cyclohexyl]sulfamoyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is FTYOMQLZOFBQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O3S/c23-22(24,25)13-28-17-3-5-18(6-4-17)31-35(33,34)19-7-1-14(2-8-19)10-27-21(32)16-9-15-12-29-30-20(15)26-11-16/h1-2,7-9,11-12,17-18,28,31H,3-6,10,13H2,(H,27,32)(H,26,29,30).
What are the key properties of N-[[4-[[4-(2,2,2-trifluoroethylamino)cyclohexyl]sulfamoyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
N-[[4-[[4-(2,2,2-trifluoroethylamino)cyclohexyl]sulfamoyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 510.54 g/mol, XLogP of 2.63, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[4-(2,2,2-trifluoroethylamino)cyclohexyl]sulfamoyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 71727570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).