N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-pyridin-2-ylethyl)propane-1-sulfonamide

C28H33FN4O2S — CID 67199611

About N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-pyridin-2-ylethyl)propane-1-sulfonamide

N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-pyridin-2-ylethyl)propane-1-sulfonamide (PubChem CID 67199611) has the molecular formula C28H33FN4O2S and a molecular weight of 508.66 g/mol. Its IUPAC name is N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-pyridin-2-ylethyl)propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-pyridin-2-ylethyl)propane-1-sulfonamide
• PubChem CID: 67199611
• Molecular Formula: C28H33FN4O2S
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.23
• IUPAC Name: N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-pyridin-2-ylethyl)propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)N(CCc1ccccn1)C[C@H]1CCC2=C1[C@@H](C)c1cnn(-c3ccc(F)cc3)c1C2
• InChI: InChI=1S/C28H33FN4O2S/c1-3-16-36(34,35)32(15-13-24-6-4-5-14-30-24)19-22-8-7-21-17-27-26(20(2)28(21)22)18-31-33(27)25-11-9-23(29)10-12-25/h4-6,9-12,14,18,20,22H,3,7-8,13,15-17,19H2,1-2H3/t20-,22+/m0/s1
• InChIKey: YUOOOOHMXWKARI-RBBKRZOGSA-N
• XLogP: 5.06
• TPSA: 68.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-pyridin-2-ylethyl)propane-1-sulfonamide?

The IUPAC name of N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-pyridin-2-ylethyl)propane-1-sulfonamide (CID 67199611) is N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-pyridin-2-ylethyl)propane-1-sulfonamide.

What is the SMILES notation for N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-pyridin-2-ylethyl)propane-1-sulfonamide?

The canonical SMILES for N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-pyridin-2-ylethyl)propane-1-sulfonamide is CCCS(=O)(=O)N(CCc1ccccn1)C[C@H]1CCC2=C1[C@@H](C)c1cnn(-c3ccc(F)cc3)c1C2.

What is the InChIKey of N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-pyridin-2-ylethyl)propane-1-sulfonamide?

The InChIKey is YUOOOOHMXWKARI-RBBKRZOGSA-N. The full InChI is InChI=1S/C28H33FN4O2S/c1-3-16-36(34,35)32(15-13-24-6-4-5-14-30-24)19-22-8-7-21-17-27-26(20(2)28(21)22)18-31-33(27)25-11-9-23(29)10-12-25/h4-6,9-12,14,18,20,22H,3,7-8,13,15-17,19H2,1-2H3/t20-,22+/m0/s1.

What are the key properties of N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-pyridin-2-ylethyl)propane-1-sulfonamide?

N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-pyridin-2-ylethyl)propane-1-sulfonamide has a molecular weight of 508.66 g/mol, XLogP of 5.06, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-pyridin-2-ylethyl)propane-1-sulfonamide is sourced from PubChem (CID 67199611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).