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

C31H31FN4O4S — CID 67199992

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

N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-4-pyridin-2-yloxybenzenesulfonamide (PubChem CID 67199992) has the molecular formula C31H31FN4O4S and a molecular weight of 574.68 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-hydroxyethyl)-4-pyridin-2-yloxybenzenesulfonamide.

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-hydroxyethyl)-4-pyridin-2-yloxybenzenesulfonamide
• PubChem CID: 67199992
• Molecular Formula: C31H31FN4O4S
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.21
• IUPAC Name: N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-4-pyridin-2-yloxybenzenesulfonamide
• SMILES: C[C@@H]1C2=C(CC[C@@H]2CN(CCO)S(=O)(=O)c2ccc(Oc3ccccn3)cc2)Cc2c1cnn2-c1ccc(F)cc1
• InChI: InChI=1S/C31H31FN4O4S/c1-21-28-19-34-36(25-9-7-24(32)8-10-25)29(28)18-22-5-6-23(31(21)22)20-35(16-17-37)41(38,39)27-13-11-26(12-14-27)40-30-4-2-3-15-33-30/h2-4,7-15,19,21,23,37H,5-6,16-18,20H2,1H3/t21-,23+/m0/s1
• InChIKey: GODQZBJQWJAMCB-JTHBVZDNSA-N
• XLogP: 5.25
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-hydroxyethyl)-4-pyridin-2-yloxybenzenesulfonamide?

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-hydroxyethyl)-4-pyridin-2-yloxybenzenesulfonamide (CID 67199992) is N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-4-pyridin-2-yloxybenzenesulfonamide.

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-hydroxyethyl)-4-pyridin-2-yloxybenzenesulfonamide?

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-hydroxyethyl)-4-pyridin-2-yloxybenzenesulfonamide is C[C@@H]1C2=C(CC[C@@H]2CN(CCO)S(=O)(=O)c2ccc(Oc3ccccn3)cc2)Cc2c1cnn2-c1ccc(F)cc1.

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-hydroxyethyl)-4-pyridin-2-yloxybenzenesulfonamide?

The InChIKey is GODQZBJQWJAMCB-JTHBVZDNSA-N. The full InChI is InChI=1S/C31H31FN4O4S/c1-21-28-19-34-36(25-9-7-24(32)8-10-25)29(28)18-22-5-6-23(31(21)22)20-35(16-17-37)41(38,39)27-13-11-26(12-14-27)40-30-4-2-3-15-33-30/h2-4,7-15,19,21,23,37H,5-6,16-18,20H2,1H3/t21-,23+/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-hydroxyethyl)-4-pyridin-2-yloxybenzenesulfonamide?

N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-4-pyridin-2-yloxybenzenesulfonamide has a molecular weight of 574.68 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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-hydroxyethyl)-4-pyridin-2-yloxybenzenesulfonamide is sourced from PubChem (CID 67199992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).