(4aR)-4a-(ethoxymethyl)-1-(4-fluorophenyl)-6-pyridin-3-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

C24H25FN4O3S — CID 56848864

IUPAC(4aR)-4a-(ethoxymethyl)-1-(4-fluorophenyl)-6-pyridin-3-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESCCOC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1cccnc1)C2
InChIInChI=1S/C24H25FN4O3S/c1-2-32-17-24-13-18-14-27-29(21-7-5-20(25)6-8-21)23(18)12-19(24)9-11-28(16-24)33(30,31)22-4-3-10-26-15-22/h3-8,10,12,14-15H,2,9,11,13,16-17H2,1H3/t24-/m1/s1
InChIKeyYJFVBCRZLJOYRR-XMMPIXPASA-N
MW468.55 g/mol
LogP3.46
Rot. Bonds6

About (4aR)-4a-(ethoxymethyl)-1-(4-fluorophenyl)-6-pyridin-3-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

(4aR)-4a-(ethoxymethyl)-1-(4-fluorophenyl)-6-pyridin-3-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (PubChem CID 56848864) has the molecular formula C24H25FN4O3S and a molecular weight of 468.55 g/mol. Its IUPAC name is (4aR)-4a-(ethoxymethyl)-1-(4-fluorophenyl)-6-pyridin-3-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

Molecular Properties

Compound Name(4aR)-4a-(ethoxymethyl)-1-(4-fluorophenyl)-6-pyridin-3-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
PubChem CID56848864
Molecular FormulaC24H25FN4O3S
Molecular Weight468.55 g/mol
Exact Mass468.16
IUPAC Name(4aR)-4a-(ethoxymethyl)-1-(4-fluorophenyl)-6-pyridin-3-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESCCOC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1cccnc1)C2
InChIInChI=1S/C24H25FN4O3S/c1-2-32-17-24-13-18-14-27-29(21-7-5-20(25)6-8-21)23(18)12-19(24)9-11-28(16-24)33(30,31)22-4-3-10-26-15-22/h3-8,10,12,14-15H,2,9,11,13,16-17H2,1H3/t24-/m1/s1
InChIKeyYJFVBCRZLJOYRR-XMMPIXPASA-N
XLogP3.46
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aR)-4a-(ethoxymethyl)-1-(4-fluorophenyl)-6-pyridin-3-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR)-4a-(ethoxymethyl)-1-(4-fluorophenyl)-6-pyridin-3-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The IUPAC name of (4aR)-4a-(ethoxymethyl)-1-(4-fluorophenyl)-6-pyridin-3-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (CID 56848864) is (4aR)-4a-(ethoxymethyl)-1-(4-fluorophenyl)-6-pyridin-3-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.
What is the SMILES notation for (4aR)-4a-(ethoxymethyl)-1-(4-fluorophenyl)-6-pyridin-3-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The canonical SMILES for (4aR)-4a-(ethoxymethyl)-1-(4-fluorophenyl)-6-pyridin-3-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is CCOC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1cccnc1)C2.
What is the InChIKey of (4aR)-4a-(ethoxymethyl)-1-(4-fluorophenyl)-6-pyridin-3-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The InChIKey is YJFVBCRZLJOYRR-XMMPIXPASA-N. The full InChI is InChI=1S/C24H25FN4O3S/c1-2-32-17-24-13-18-14-27-29(21-7-5-20(25)6-8-21)23(18)12-19(24)9-11-28(16-24)33(30,31)22-4-3-10-26-15-22/h3-8,10,12,14-15H,2,9,11,13,16-17H2,1H3/t24-/m1/s1.
What are the key properties of (4aR)-4a-(ethoxymethyl)-1-(4-fluorophenyl)-6-pyridin-3-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
(4aR)-4a-(ethoxymethyl)-1-(4-fluorophenyl)-6-pyridin-3-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline has a molecular weight of 468.55 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-4a-(ethoxymethyl)-1-(4-fluorophenyl)-6-pyridin-3-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is sourced from PubChem (CID 56848864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).