N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide

C34H39FN4O2S — CID 102594344

About N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide

N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide (PubChem CID 102594344) has the molecular formula C34H39FN4O2S and a molecular weight of 586.78 g/mol. Its IUPAC name is N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide.

Molecular Properties

• Compound Name: N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• PubChem CID: 102594344
• Molecular Formula: C34H39FN4O2S
• Molecular Weight: 586.78 g/mol
• Exact Mass: 586.28
• IUPAC Name: N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• SMILES: Cc1ccc(-n2cc(CN3CCc4cc(S(=O)(=O)Nc5ccc(CCCC6CCCC6)cc5F)ccc4C3)cn2)cc1
• InChI: InChI=1S/C34H39FN4O2S/c1-25-9-13-31(14-10-25)39-23-28(21-36-39)22-38-18-17-29-20-32(15-12-30(29)24-38)42(40,41)37-34-16-11-27(19-33(34)35)8-4-7-26-5-2-3-6-26/h9-16,19-21,23,26,37H,2-8,17-18,22,24H2,1H3
• InChIKey: FDRFPNPWLWDWTN-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.78
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide?

The IUPAC name of N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide (CID 102594344) is N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide.

What is the SMILES notation for N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide?

The canonical SMILES for N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide is Cc1ccc(-n2cc(CN3CCc4cc(S(=O)(=O)Nc5ccc(CCCC6CCCC6)cc5F)ccc4C3)cn2)cc1.

What is the InChIKey of N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide?

The InChIKey is FDRFPNPWLWDWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN4O2S/c1-25-9-13-31(14-10-25)39-23-28(21-36-39)22-38-18-17-29-20-32(15-12-30(29)24-38)42(40,41)37-34-16-11-27(19-33(34)35)8-4-7-26-5-2-3-6-26/h9-16,19-21,23,26,37H,2-8,17-18,22,24H2,1H3.

What are the key properties of N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide?

N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide has a molecular weight of 586.78 g/mol, XLogP of 7.19, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide is sourced from PubChem (CID 102594344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).