N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]naphthalene-1-sulfonamide

C30H27FN4O2S — CID 87305194

About N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]naphthalene-1-sulfonamide

N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]naphthalene-1-sulfonamide (PubChem CID 87305194) has the molecular formula C30H27FN4O2S and a molecular weight of 526.64 g/mol. Its IUPAC name is N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]naphthalene-1-sulfonamide.

Molecular Properties

• Compound Name: N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]naphthalene-1-sulfonamide
• PubChem CID: 87305194
• Molecular Formula: C30H27FN4O2S
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.18
• IUPAC Name: N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]naphthalene-1-sulfonamide
• SMILES: C[C@H]1C2=CNN(c3ccc(F)cc3)C2=CC2=C1[C@@H](CN(CC#N)S(=O)(=O)c1cccc3ccccc13)CC2
• InChI: InChI=1S/C30H27FN4O2S/c1-20-27-18-33-35(25-13-11-24(31)12-14-25)28(27)17-22-9-10-23(30(20)22)19-34(16-15-32)38(36,37)29-8-4-6-21-5-2-3-7-26(21)29/h2-8,11-14,17-18,20,23,33H,9-10,16,19H2,1H3/t20-,23+/m0/s1
• InChIKey: ALFONWCBMFYADL-NZQKXSOJSA-N
• XLogP: 5.64
• TPSA: 76.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]naphthalene-1-sulfonamide?

The IUPAC name of N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]naphthalene-1-sulfonamide (CID 87305194) is N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]naphthalene-1-sulfonamide.

What is the SMILES notation for N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]naphthalene-1-sulfonamide?

The canonical SMILES for N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]naphthalene-1-sulfonamide is C[C@H]1C2=CNN(c3ccc(F)cc3)C2=CC2=C1[C@@H](CN(CC#N)S(=O)(=O)c1cccc3ccccc13)CC2.

What is the InChIKey of N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]naphthalene-1-sulfonamide?

The InChIKey is ALFONWCBMFYADL-NZQKXSOJSA-N. The full InChI is InChI=1S/C30H27FN4O2S/c1-20-27-18-33-35(25-13-11-24(31)12-14-25)28(27)17-22-9-10-23(30(20)22)19-34(16-15-32)38(36,37)29-8-4-6-21-5-2-3-7-26(21)29/h2-8,11-14,17-18,20,23,33H,9-10,16,19H2,1H3/t20-,23+/m0/s1.

What are the key properties of N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]naphthalene-1-sulfonamide?

N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]naphthalene-1-sulfonamide has a molecular weight of 526.64 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 87305194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).