1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-N-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-sulfonamide

C29H26F2N4O2S — CID 11519406

IUPAC1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-N-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-sulfonamide
SMILESO=S(=O)(Nc1ccccc1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(Cc2ccc(F)cc2)C1
InChIInChI=1S/C29H26F2N4O2S/c30-24-8-6-21(7-9-24)17-29-18-22-19-32-35(27-12-10-25(31)11-13-27)28(22)16-23(29)14-15-34(20-29)38(36,37)33-26-4-2-1-3-5-26/h1-13,16,19,33H,14-15,17-18,20H2
InChIKeySNMCLYVYUVDBPC-UHFFFAOYSA-N
MW532.62 g/mol
LogP5.38
Rot. Bonds6

About 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-N-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-sulfonamide

1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-N-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-sulfonamide (PubChem CID 11519406) has the molecular formula C29H26F2N4O2S and a molecular weight of 532.62 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-N-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-N-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-sulfonamide
PubChem CID11519406
Molecular FormulaC29H26F2N4O2S
Molecular Weight532.62 g/mol
Exact Mass532.17
IUPAC Name1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-N-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-sulfonamide
SMILESO=S(=O)(Nc1ccccc1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(Cc2ccc(F)cc2)C1
InChIInChI=1S/C29H26F2N4O2S/c30-24-8-6-21(7-9-24)17-29-18-22-19-32-35(27-12-10-25(31)11-13-27)28(22)16-23(29)14-15-34(20-29)38(36,37)33-26-4-2-1-3-5-26/h1-13,16,19,33H,14-15,17-18,20H2
InChIKeySNMCLYVYUVDBPC-UHFFFAOYSA-N
XLogP5.38
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.62
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-N-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-sulfonamide?
The IUPAC name of 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-N-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-sulfonamide (CID 11519406) is 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-N-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-sulfonamide.
What is the SMILES notation for 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-N-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-sulfonamide?
The canonical SMILES for 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-N-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-sulfonamide is O=S(=O)(Nc1ccccc1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(Cc2ccc(F)cc2)C1.
What is the InChIKey of 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-N-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-sulfonamide?
The InChIKey is SNMCLYVYUVDBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N4O2S/c30-24-8-6-21(7-9-24)17-29-18-22-19-32-35(27-12-10-25(31)11-13-27)28(22)16-23(29)14-15-34(20-29)38(36,37)33-26-4-2-1-3-5-26/h1-13,16,19,33H,14-15,17-18,20H2.
What are the key properties of 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-N-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-sulfonamide?
1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-N-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-sulfonamide has a molecular weight of 532.62 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-N-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-sulfonamide is sourced from PubChem (CID 11519406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).