5-[(3aS,5S)-2-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methoxy-5-methyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole

C28H28F2N4O3S — CID 168961351

About 5-[(3aS,5S)-2-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methoxy-5-methyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole

5-[(3aS,5S)-2-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methoxy-5-methyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole (PubChem CID 168961351) has the molecular formula C28H28F2N4O3S and a molecular weight of 538.62 g/mol. Its IUPAC name is 5-[(3aS,5S)-2-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methoxy-5-methyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole.

Molecular Properties

• Compound Name: 5-[(3aS,5S)-2-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methoxy-5-methyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole
• PubChem CID: 168961351
• Molecular Formula: C28H28F2N4O3S
• Molecular Weight: 538.62 g/mol
• Exact Mass: 538.19
• IUPAC Name: 5-[(3aS,5S)-2-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methoxy-5-methyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole
• SMILES: CO[C@@]1(C)CC2CN(S(=O)(=O)c3cncc(F)c3)C[C@@]2(c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1
• InChI: InChI=1S/C28H28F2N4O3S/c1-18-8-26-19(12-32-34(26)23-6-4-21(29)5-7-23)9-25(18)28-16-27(2,37-3)11-20(28)15-33(17-28)38(35,36)24-10-22(30)13-31-14-24/h4-10,12-14,20H,11,15-17H2,1-3H3/t20?,27-,28-/m0/s1
• InChIKey: SRCDMSRINDRXOL-NOTMEOHESA-N
• XLogP: 4.76
• TPSA: 77.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.62
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,5S)-2-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methoxy-5-methyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole?

The IUPAC name of 5-[(3aS,5S)-2-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methoxy-5-methyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole (CID 168961351) is 5-[(3aS,5S)-2-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methoxy-5-methyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole.

What is the SMILES notation for 5-[(3aS,5S)-2-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methoxy-5-methyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole?

The canonical SMILES for 5-[(3aS,5S)-2-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methoxy-5-methyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole is CO[C@@]1(C)CC2CN(S(=O)(=O)c3cncc(F)c3)C[C@@]2(c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1.

What is the InChIKey of 5-[(3aS,5S)-2-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methoxy-5-methyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole?

The InChIKey is SRCDMSRINDRXOL-NOTMEOHESA-N. The full InChI is InChI=1S/C28H28F2N4O3S/c1-18-8-26-19(12-32-34(26)23-6-4-21(29)5-7-23)9-25(18)28-16-27(2,37-3)11-20(28)15-33(17-28)38(35,36)24-10-22(30)13-31-14-24/h4-10,12-14,20H,11,15-17H2,1-3H3/t20?,27-,28-/m0/s1.

What are the key properties of 5-[(3aS,5S)-2-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methoxy-5-methyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole?

5-[(3aS,5S)-2-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methoxy-5-methyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole has a molecular weight of 538.62 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aS,5S)-2-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methoxy-5-methyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole is sourced from PubChem (CID 168961351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).