N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-(cyclopropylmethyl)-2-phenylethenesulfonamide

C30H32FN3O2S — CID 123410176

About N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-(cyclopropylmethyl)-2-phenylethenesulfonamide

N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-(cyclopropylmethyl)-2-phenylethenesulfonamide (PubChem CID 123410176) has the molecular formula C30H32FN3O2S and a molecular weight of 517.67 g/mol. Its IUPAC name is N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-(cyclopropylmethyl)-2-phenylethenesulfonamide.

Molecular Properties

• Compound Name: N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-(cyclopropylmethyl)-2-phenylethenesulfonamide
• PubChem CID: 123410176
• Molecular Formula: C30H32FN3O2S
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.22
• IUPAC Name: N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-(cyclopropylmethyl)-2-phenylethenesulfonamide
• SMILES: C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2CN(CC1CC1)S(=O)(=O)C=Cc1ccccc1
• InChI: InChI=1S/C30H32FN3O2S/c1-30-18-24-19-32-34(28-13-11-27(31)12-14-28)29(24)17-25(30)9-10-26(30)21-33(20-23-7-8-23)37(35,36)16-15-22-5-3-2-4-6-22/h2-6,11-17,19,23,26H,7-10,18,20-21H2,1H3/t26-,30+/m1/s1
• InChIKey: BAYTTYLTRFAUQM-VIZCGCQYSA-N
• XLogP: 6.08
• TPSA: 55.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-(cyclopropylmethyl)-2-phenylethenesulfonamide?

The IUPAC name of N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-(cyclopropylmethyl)-2-phenylethenesulfonamide (CID 123410176) is N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-(cyclopropylmethyl)-2-phenylethenesulfonamide.

What is the SMILES notation for N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-(cyclopropylmethyl)-2-phenylethenesulfonamide?

The canonical SMILES for N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-(cyclopropylmethyl)-2-phenylethenesulfonamide is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2CN(CC1CC1)S(=O)(=O)C=Cc1ccccc1.

What is the InChIKey of N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-(cyclopropylmethyl)-2-phenylethenesulfonamide?

The InChIKey is BAYTTYLTRFAUQM-VIZCGCQYSA-N. The full InChI is InChI=1S/C30H32FN3O2S/c1-30-18-24-19-32-34(28-13-11-27(31)12-14-28)29(24)17-25(30)9-10-26(30)21-33(20-23-7-8-23)37(35,36)16-15-22-5-3-2-4-6-22/h2-6,11-17,19,23,26H,7-10,18,20-21H2,1H3/t26-,30+/m1/s1.

What are the key properties of N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-(cyclopropylmethyl)-2-phenylethenesulfonamide?

N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-(cyclopropylmethyl)-2-phenylethenesulfonamide has a molecular weight of 517.67 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-(cyclopropylmethyl)-2-phenylethenesulfonamide is sourced from PubChem (CID 123410176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).