3-cyclobutyl-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide

C28H31N5O4S — CID 126742576

IUPAC3-cyclobutyl-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide
SMILESCOCCN(C)c1ccc(-c2cc(C(=O)NS(C)(=O)=O)nc3c2c(C2CCC2)nn3-c2ccccc2)cc1
InChIInChI=1S/C28H31N5O4S/c1-32(16-17-37-2)21-14-12-19(13-15-21)23-18-24(28(34)31-38(3,35)36)29-27-25(23)26(20-8-7-9-20)30-33(27)22-10-5-4-6-11-22/h4-6,10-15,18,20H,7-9,16-17H2,1-3H3,(H,31,34)
InChIKeyFWMMHSLVEULOGY-UHFFFAOYSA-N
MW533.65 g/mol
LogP4.13
Rot. Bonds9

About 3-cyclobutyl-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide

3-cyclobutyl-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide (PubChem CID 126742576) has the molecular formula C28H31N5O4S and a molecular weight of 533.65 g/mol. Its IUPAC name is 3-cyclobutyl-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-cyclobutyl-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide
PubChem CID126742576
Molecular FormulaC28H31N5O4S
Molecular Weight533.65 g/mol
Exact Mass533.21
IUPAC Name3-cyclobutyl-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide
SMILESCOCCN(C)c1ccc(-c2cc(C(=O)NS(C)(=O)=O)nc3c2c(C2CCC2)nn3-c2ccccc2)cc1
InChIInChI=1S/C28H31N5O4S/c1-32(16-17-37-2)21-14-12-19(13-15-21)23-18-24(28(34)31-38(3,35)36)29-27-25(23)26(20-8-7-9-20)30-33(27)22-10-5-4-6-11-22/h4-6,10-15,18,20H,7-9,16-17H2,1-3H3,(H,31,34)
InChIKeyFWMMHSLVEULOGY-UHFFFAOYSA-N
XLogP4.13
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7MK589F6SC
CID 126742266
N-[4-methyl-2-[(2S)-2-(9-morpholin-4-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 121406395
N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
CID 54764003
N-[4-methyl-2-[(2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58030032
N-[2-[(2S)-2-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
CID 89849793
US10130622, Example 00007
CID 126741778
(3-Methyl-1,6-diphenylpyrazolo[5,4-b]pyridin-4-yl)-morpholin-4-ylmethanone
CID 2339171
ethyl 4-[(3,4-dimethyl-1-phenyl-1H-pyrazolo[3,4-b]pyridin-6-yl)carbonyl]piperazine-1-carboxylate
CID 3239980
ethyl 4-{[(3,4-dimethyl-1-phenyl-1H-pyrazolo[3,4-b]pyridin-6-yl)carbonyl]amino}piperidine-1-carboxylate
CID 3240698
5-(4-((2-methoxyethyl)(propyl)amino)-3,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-1-yl)-6-methylpicolinamide
CID 45485008
4-(4-((2-methoxyethyl)(propyl)amino)-3,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-1-yl)-3-methylbenzamide
CID 45485079
US10130622, Example 00005
CID 126741721

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide?
The IUPAC name of 3-cyclobutyl-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide (CID 126742576) is 3-cyclobutyl-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide.
What is the SMILES notation for 3-cyclobutyl-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide?
The canonical SMILES for 3-cyclobutyl-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide is COCCN(C)c1ccc(-c2cc(C(=O)NS(C)(=O)=O)nc3c2c(C2CCC2)nn3-c2ccccc2)cc1.
What is the InChIKey of 3-cyclobutyl-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide?
The InChIKey is FWMMHSLVEULOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4S/c1-32(16-17-37-2)21-14-12-19(13-15-21)23-18-24(28(34)31-38(3,35)36)29-27-25(23)26(20-8-7-9-20)30-33(27)22-10-5-4-6-11-22/h4-6,10-15,18,20H,7-9,16-17H2,1-3H3,(H,31,34).
What are the key properties of 3-cyclobutyl-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide?
3-cyclobutyl-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide has a molecular weight of 533.65 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide is sourced from PubChem (CID 126742576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).