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

C34H30F8N4 — CID 149246318

IUPAC4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5,7-difluoro-1H-indole
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(F)c3[nH]ccc13)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C
InChIInChI=1S/C34H30F8N4/c1-5-18-8-7-9-19(6-2)29(18)46-30(27-22-12-13-43-28(22)26(36)15-25(27)35)23-17-45(32(3,4)31(23)44-46)16-20-10-11-21(33(37,38)39)14-24(20)34(40,41)42/h7-15,43H,5-6,16-17H2,1-4H3
InChIKeyXNEIFUDVQQUIOY-UHFFFAOYSA-N
MW646.63 g/mol
LogP9.71
Rot. Bonds6

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

4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5,7-difluoro-1H-indole (PubChem CID 149246318) has the molecular formula C34H30F8N4 and a molecular weight of 646.63 g/mol. Its IUPAC name is 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5,7-difluoro-1H-indole.

Molecular Properties

Compound Name4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5,7-difluoro-1H-indole
PubChem CID149246318
Molecular FormulaC34H30F8N4
Molecular Weight646.63 g/mol
Exact Mass646.23
IUPAC Name4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5,7-difluoro-1H-indole
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(F)c3[nH]ccc13)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C
InChIInChI=1S/C34H30F8N4/c1-5-18-8-7-9-19(6-2)29(18)46-30(27-22-12-13-43-28(22)26(36)15-25(27)35)23-17-45(32(3,4)31(23)44-46)16-20-10-11-21(33(37,38)39)14-24(20)34(40,41)42/h7-15,43H,5-6,16-17H2,1-4H3
InChIKeyXNEIFUDVQQUIOY-UHFFFAOYSA-N
XLogP9.71
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.63
LogP ≤ 59.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5,7-difluoro-1H-indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5,7-difluoro-1H-indole?
The IUPAC name of 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5,7-difluoro-1H-indole (CID 149246318) is 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5,7-difluoro-1H-indole.
What is the SMILES notation for 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5,7-difluoro-1H-indole?
The canonical SMILES for 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5,7-difluoro-1H-indole is CCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(F)c3[nH]ccc13)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C.
What is the InChIKey of 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5,7-difluoro-1H-indole?
The InChIKey is XNEIFUDVQQUIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F8N4/c1-5-18-8-7-9-19(6-2)29(18)46-30(27-22-12-13-43-28(22)26(36)15-25(27)35)23-17-45(32(3,4)31(23)44-46)16-20-10-11-21(33(37,38)39)14-24(20)34(40,41)42/h7-15,43H,5-6,16-17H2,1-4H3.
What are the key properties of 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5,7-difluoro-1H-indole?
4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5,7-difluoro-1H-indole has a molecular weight of 646.63 g/mol, XLogP of 9.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5,7-difluoro-1H-indole is sourced from PubChem (CID 149246318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).