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

C20H26FN5O3S — CID 148633521

IUPAC(3-amino-6-tert-butylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone
SMILESCC(C)(C)S(=O)(=O)N1CCc2c(nn(C(=O)C3CCNc4ccc(F)cc43)c2N)C1
InChIInChI=1S/C20H26FN5O3S/c1-20(2,3)30(28,29)25-9-7-14-17(11-25)24-26(18(14)22)19(27)13-6-8-23-16-5-4-12(21)10-15(13)16/h4-5,10,13,23H,6-9,11,22H2,1-3H3
InChIKeyNIPMXZWNFKJAOZ-UHFFFAOYSA-N
MW435.53 g/mol
LogP2.33
Rot. Bonds2

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

(3-amino-6-tert-butylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone (PubChem CID 148633521) has the molecular formula C20H26FN5O3S and a molecular weight of 435.53 g/mol. Its IUPAC name is (3-amino-6-tert-butylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone.

Molecular Properties

Compound Name(3-amino-6-tert-butylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone
PubChem CID148633521
Molecular FormulaC20H26FN5O3S
Molecular Weight435.53 g/mol
Exact Mass435.17
IUPAC Name(3-amino-6-tert-butylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone
SMILESCC(C)(C)S(=O)(=O)N1CCc2c(nn(C(=O)C3CCNc4ccc(F)cc43)c2N)C1
InChIInChI=1S/C20H26FN5O3S/c1-20(2,3)30(28,29)25-9-7-14-17(11-25)24-26(18(14)22)19(27)13-6-8-23-16-5-4-12(21)10-15(13)16/h4-5,10,13,23H,6-9,11,22H2,1-3H3
InChIKeyNIPMXZWNFKJAOZ-UHFFFAOYSA-N
XLogP2.33
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3-amino-6-tert-butylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-(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-tert-butylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone?
The IUPAC name of (3-amino-6-tert-butylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone (CID 148633521) is (3-amino-6-tert-butylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone.
What is the SMILES notation for (3-amino-6-tert-butylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone?
The canonical SMILES for (3-amino-6-tert-butylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone is CC(C)(C)S(=O)(=O)N1CCc2c(nn(C(=O)C3CCNc4ccc(F)cc43)c2N)C1.
What is the InChIKey of (3-amino-6-tert-butylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone?
The InChIKey is NIPMXZWNFKJAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O3S/c1-20(2,3)30(28,29)25-9-7-14-17(11-25)24-26(18(14)22)19(27)13-6-8-23-16-5-4-12(21)10-15(13)16/h4-5,10,13,23H,6-9,11,22H2,1-3H3.
What are the key properties of (3-amino-6-tert-butylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone?
(3-amino-6-tert-butylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone has a molecular weight of 435.53 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-6-tert-butylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone is sourced from PubChem (CID 148633521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).