3-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole

C33H31ClF4N4 — CID 137351733

About 3-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole

3-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole (PubChem CID 137351733) has the molecular formula C33H31ClF4N4 and a molecular weight of 595.08 g/mol. Its IUPAC name is 3-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole.

Molecular Properties

• Compound Name: 3-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole
• PubChem CID: 137351733
• Molecular Formula: C33H31ClF4N4
• Molecular Weight: 595.08 g/mol
• Exact Mass: 594.22
• IUPAC Name: 3-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3[nH]cc(Cl)c13)CN(Cc1ccccc1C(F)(F)F)C2(C)C
• InChI: InChI=1S/C33H31ClF4N4/c1-5-19-11-9-12-20(6-2)29(19)42-30(22-14-15-26(35)28-27(22)25(34)16-39-28)23-18-41(32(3,4)31(23)40-42)17-21-10-7-8-13-24(21)33(36,37)38/h7-16,39H,5-6,17-18H2,1-4H3
• InChIKey: WDFKFBWDNPYMII-UHFFFAOYSA-N
• XLogP: 9.21
• TPSA: 36.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.08
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole?

The IUPAC name of 3-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole (CID 137351733) is 3-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole.

What is the SMILES notation for 3-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole?

The canonical SMILES for 3-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole is CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3[nH]cc(Cl)c13)CN(Cc1ccccc1C(F)(F)F)C2(C)C.

What is the InChIKey of 3-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole?

The InChIKey is WDFKFBWDNPYMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF4N4/c1-5-19-11-9-12-20(6-2)29(19)42-30(22-14-15-26(35)28-27(22)25(34)16-39-28)23-18-41(32(3,4)31(23)40-42)17-21-10-7-8-13-24(21)33(36,37)38/h7-16,39H,5-6,17-18H2,1-4H3.

What are the key properties of 3-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole?

3-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole has a molecular weight of 595.08 g/mol, XLogP of 9.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole is sourced from PubChem (CID 137351733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).