3a-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-2-(1-methylpyrazol-4-yl)sulfonyl-5-pyridin-2-yl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-ol

C30H29FN6O3S — CID 168960961

About 3a-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-2-(1-methylpyrazol-4-yl)sulfonyl-5-pyridin-2-yl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-ol

3a-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-2-(1-methylpyrazol-4-yl)sulfonyl-5-pyridin-2-yl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-ol (PubChem CID 168960961) has the molecular formula C30H29FN6O3S and a molecular weight of 572.67 g/mol. Its IUPAC name is 3a-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-2-(1-methylpyrazol-4-yl)sulfonyl-5-pyridin-2-yl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-ol.

Molecular Properties

• Compound Name: 3a-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-2-(1-methylpyrazol-4-yl)sulfonyl-5-pyridin-2-yl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-ol
• PubChem CID: 168960961
• Molecular Formula: C30H29FN6O3S
• Molecular Weight: 572.67 g/mol
• Exact Mass: 572.20
• IUPAC Name: 3a-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-2-(1-methylpyrazol-4-yl)sulfonyl-5-pyridin-2-yl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-ol
• SMILES: Cc1cc2c(cnn2-c2ccc(F)cc2)cc1C12CN(S(=O)(=O)c3cnn(C)c3)CC1CC(O)(c1ccccn1)C2
• InChI: InChI=1S/C30H29FN6O3S/c1-20-11-27-21(14-34-37(27)24-8-6-23(31)7-9-24)12-26(20)29-18-30(38,28-5-3-4-10-32-28)13-22(29)16-36(19-29)41(39,40)25-15-33-35(2)17-25/h3-12,14-15,17,22,38H,13,16,18-19H2,1-2H3
• InChIKey: QTDILMGALSPRHB-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 106.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.67
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3a-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-2-(1-methylpyrazol-4-yl)sulfonyl-5-pyridin-2-yl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-ol?

The IUPAC name of 3a-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-2-(1-methylpyrazol-4-yl)sulfonyl-5-pyridin-2-yl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-ol (CID 168960961) is 3a-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-2-(1-methylpyrazol-4-yl)sulfonyl-5-pyridin-2-yl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-ol.

What is the SMILES notation for 3a-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-2-(1-methylpyrazol-4-yl)sulfonyl-5-pyridin-2-yl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-ol?

The canonical SMILES for 3a-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-2-(1-methylpyrazol-4-yl)sulfonyl-5-pyridin-2-yl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-ol is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1C12CN(S(=O)(=O)c3cnn(C)c3)CC1CC(O)(c1ccccn1)C2.

What is the InChIKey of 3a-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-2-(1-methylpyrazol-4-yl)sulfonyl-5-pyridin-2-yl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-ol?

The InChIKey is QTDILMGALSPRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O3S/c1-20-11-27-21(14-34-37(27)24-8-6-23(31)7-9-24)12-26(20)29-18-30(38,28-5-3-4-10-32-28)13-22(29)16-36(19-29)41(39,40)25-15-33-35(2)17-25/h3-12,14-15,17,22,38H,13,16,18-19H2,1-2H3.

What are the key properties of 3a-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-2-(1-methylpyrazol-4-yl)sulfonyl-5-pyridin-2-yl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-ol?

3a-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-2-(1-methylpyrazol-4-yl)sulfonyl-5-pyridin-2-yl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-ol has a molecular weight of 572.67 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3a-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-2-(1-methylpyrazol-4-yl)sulfonyl-5-pyridin-2-yl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-ol is sourced from PubChem (CID 168960961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).