3-(4-cyclopropylsulfonylphenyl)-5-(7-methyl-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridine

C31H34N4O2S — CID 166137755

IUPAC3-(4-cyclopropylsulfonylphenyl)-5-(7-methyl-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridine
SMILESCC1(N2CCCC2)CCc2ccc(-c3cnc4n[nH]c(-c5ccc(S(=O)(=O)C6CC6)cc5)c4c3)cc2CC1
InChIInChI=1S/C31H34N4O2S/c1-31(35-16-2-3-17-35)14-12-21-4-5-23(18-24(21)13-15-31)25-19-28-29(33-34-30(28)32-20-25)22-6-8-26(9-7-22)38(36,37)27-10-11-27/h4-9,18-20,27H,2-3,10-17H2,1H3,(H,32,33,34)
InChIKeyLCXFNWSWUGCSQI-UHFFFAOYSA-N
MW526.71 g/mol
LogP5.96
Rot. Bonds5

About 3-(4-cyclopropylsulfonylphenyl)-5-(7-methyl-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridine

3-(4-cyclopropylsulfonylphenyl)-5-(7-methyl-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridine (PubChem CID 166137755) has the molecular formula C31H34N4O2S and a molecular weight of 526.71 g/mol. Its IUPAC name is 3-(4-cyclopropylsulfonylphenyl)-5-(7-methyl-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3-(4-cyclopropylsulfonylphenyl)-5-(7-methyl-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridine
PubChem CID166137755
Molecular FormulaC31H34N4O2S
Molecular Weight526.71 g/mol
Exact Mass526.24
IUPAC Name3-(4-cyclopropylsulfonylphenyl)-5-(7-methyl-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridine
SMILESCC1(N2CCCC2)CCc2ccc(-c3cnc4n[nH]c(-c5ccc(S(=O)(=O)C6CC6)cc5)c4c3)cc2CC1
InChIInChI=1S/C31H34N4O2S/c1-31(35-16-2-3-17-35)14-12-21-4-5-23(18-24(21)13-15-31)25-19-28-29(33-34-30(28)32-20-25)22-6-8-26(9-7-22)38(36,37)27-10-11-27/h4-9,18-20,27H,2-3,10-17H2,1H3,(H,32,33,34)
InChIKeyLCXFNWSWUGCSQI-UHFFFAOYSA-N
XLogP5.96
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.71
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(4-cyclopropylsulfonylphenyl)-5-(7-methyl-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-ethylsulfonylphenyl)-5-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridine
CID 166137814
[2-chloro-4-[5-(7-methyl-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-(4-methoxypiperidin-1-yl)methanone
CID 166137696
4-[5-[7-methyl-7-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]benzamide
CID 170566025
3-(4-cyclopropylsulfinylphenyl)-5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridine
CID 166137833
3-[4-(3,5-dimethylpyrazin-2-yl)phenyl]-5-[(7S)-7-methyl-7-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridine
CID 170451784
6-[(7S)-3-[3-(4-tert-butylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane
CID 166137581
7-[3-(4-cyclopropylsulfinylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepine
CID 166137831
6-[3-[3-(4-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane
CID 166137730
8-[5-[7-[(2R)-2-methylpyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]spiro[2,4-dihydro-1,4-benzoxazepine-3,1'-cyclopropane]-5-one
CID 166137981
8-[5-[7-(2-methylpyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 167207159
3-(4-cyclopropylsulfonylbenzenecarboximidoyl)-5-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridin-2-amine;molecular hydrogen
CID 166137808
6-[(7S)-3-[3-[4-(3-methyl-2-pyridinyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane
CID 170546093

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclopropylsulfonylphenyl)-5-(7-methyl-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 3-(4-cyclopropylsulfonylphenyl)-5-(7-methyl-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridine (CID 166137755) is 3-(4-cyclopropylsulfonylphenyl)-5-(7-methyl-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 3-(4-cyclopropylsulfonylphenyl)-5-(7-methyl-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 3-(4-cyclopropylsulfonylphenyl)-5-(7-methyl-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridine is CC1(N2CCCC2)CCc2ccc(-c3cnc4n[nH]c(-c5ccc(S(=O)(=O)C6CC6)cc5)c4c3)cc2CC1.
What is the InChIKey of 3-(4-cyclopropylsulfonylphenyl)-5-(7-methyl-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is LCXFNWSWUGCSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O2S/c1-31(35-16-2-3-17-35)14-12-21-4-5-23(18-24(21)13-15-31)25-19-28-29(33-34-30(28)32-20-25)22-6-8-26(9-7-22)38(36,37)27-10-11-27/h4-9,18-20,27H,2-3,10-17H2,1H3,(H,32,33,34).
What are the key properties of 3-(4-cyclopropylsulfonylphenyl)-5-(7-methyl-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridine?
3-(4-cyclopropylsulfonylphenyl)-5-(7-methyl-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 526.71 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopropylsulfonylphenyl)-5-(7-methyl-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 166137755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).