(3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-[(4S)-6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl]methanone

C17H20FN5O3S — CID 149297549

IUPAC(3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-[(4S)-6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl]methanone
SMILESCS(=O)(=O)N1CCc2c(nn(C(=O)[C@H]3CCNc4ccc(F)cc43)c2N)C1
InChIInChI=1S/C17H20FN5O3S/c1-27(25,26)22-7-5-12-15(9-22)21-23(16(12)19)17(24)11-4-6-20-14-3-2-10(18)8-13(11)14/h2-3,8,11,20H,4-7,9,19H2,1H3/t11-/m0/s1
InChIKeyXWCADRXAUCPOOB-NSHDSACASA-N
MW393.44 g/mol
LogP1.16
Rot. Bonds2

About (3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-[(4S)-6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl]methanone

(3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-[(4S)-6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl]methanone (PubChem CID 149297549) has the molecular formula C17H20FN5O3S and a molecular weight of 393.44 g/mol. Its IUPAC name is (3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-[(4S)-6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl]methanone.

Molecular Properties

Compound Name(3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-[(4S)-6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl]methanone
PubChem CID149297549
Molecular FormulaC17H20FN5O3S
Molecular Weight393.44 g/mol
Exact Mass393.13
IUPAC Name(3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-[(4S)-6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl]methanone
SMILESCS(=O)(=O)N1CCc2c(nn(C(=O)[C@H]3CCNc4ccc(F)cc43)c2N)C1
InChIInChI=1S/C17H20FN5O3S/c1-27(25,26)22-7-5-12-15(9-22)21-23(16(12)19)17(24)11-4-6-20-14-3-2-10(18)8-13(11)14/h2-3,8,11,20H,4-7,9,19H2,1H3/t11-/m0/s1
InChIKeyXWCADRXAUCPOOB-NSHDSACASA-N
XLogP1.16
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-[(4S)-6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-[(4S)-6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl]methanone?
The IUPAC name of (3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-[(4S)-6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl]methanone (CID 149297549) is (3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-[(4S)-6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl]methanone.
What is the SMILES notation for (3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-[(4S)-6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl]methanone?
The canonical SMILES for (3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-[(4S)-6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl]methanone is CS(=O)(=O)N1CCc2c(nn(C(=O)[C@H]3CCNc4ccc(F)cc43)c2N)C1.
What is the InChIKey of (3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-[(4S)-6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl]methanone?
The InChIKey is XWCADRXAUCPOOB-NSHDSACASA-N. The full InChI is InChI=1S/C17H20FN5O3S/c1-27(25,26)22-7-5-12-15(9-22)21-23(16(12)19)17(24)11-4-6-20-14-3-2-10(18)8-13(11)14/h2-3,8,11,20H,4-7,9,19H2,1H3/t11-/m0/s1.
What are the key properties of (3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-[(4S)-6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl]methanone?
(3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-[(4S)-6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl]methanone has a molecular weight of 393.44 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-[(4S)-6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl]methanone is sourced from PubChem (CID 149297549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).