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

C30H39FN4O2S — CID 102594310

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

N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide (PubChem CID 102594310) has the molecular formula C30H39FN4O2S and a molecular weight of 538.73 g/mol. Its IUPAC name is N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide.

Molecular Properties

• Compound Name: N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• PubChem CID: 102594310
• Molecular Formula: C30H39FN4O2S
• Molecular Weight: 538.73 g/mol
• Exact Mass: 538.28
• IUPAC Name: N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• SMILES: CC(C)n1cc(CN2CCc3cc(S(=O)(=O)Nc4ccc(CCCC5CCCC5)cc4F)ccc3C2)cn1
• InChI: InChI=1S/C30H39FN4O2S/c1-22(2)35-20-25(18-32-35)19-34-15-14-26-17-28(12-11-27(26)21-34)38(36,37)33-30-13-10-24(16-29(30)31)9-5-8-23-6-3-4-7-23/h10-13,16-18,20,22-23,33H,3-9,14-15,19,21H2,1-2H3
• InChIKey: VXGXDXVFTOGZSN-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.73
LogP ≤ 5	6.48
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-propan-2-ylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide?

The IUPAC name of N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide (CID 102594310) is N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide.

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

The canonical SMILES for N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide is CC(C)n1cc(CN2CCc3cc(S(=O)(=O)Nc4ccc(CCCC5CCCC5)cc4F)ccc3C2)cn1.

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

The InChIKey is VXGXDXVFTOGZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN4O2S/c1-22(2)35-20-25(18-32-35)19-34-15-14-26-17-28(12-11-27(26)21-34)38(36,37)33-30-13-10-24(16-29(30)31)9-5-8-23-6-3-4-7-23/h10-13,16-18,20,22-23,33H,3-9,14-15,19,21H2,1-2H3.

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

N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide has a molecular weight of 538.73 g/mol, XLogP of 6.48, 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-propan-2-ylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide is sourced from PubChem (CID 102594310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).