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

C39H37F7N4O3 — CID 139543368

IUPAC4-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-ol
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1ccn3CC1=C(C)OC(O)O1)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C
InChIInChI=1S/C39H37F7N4O3/c1-6-22-9-8-10-23(7-2)32(22)50-33(26-13-14-30(40)34-27(26)15-16-48(34)20-31-21(3)52-36(51)53-31)28-19-49(37(4,5)35(28)47-50)18-24-11-12-25(38(41,42)43)17-29(24)39(44,45)46/h8-17,36,51H,6-7,18-20H2,1-5H3
InChIKeyCUYQQXVCVOBXLB-UHFFFAOYSA-N
MW742.74 g/mol
LogP9.60
Rot. Bonds8

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

4-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-ol (PubChem CID 139543368) has the molecular formula C39H37F7N4O3 and a molecular weight of 742.74 g/mol. Its IUPAC name is 4-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-ol.

Molecular Properties

Compound Name4-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-ol
PubChem CID139543368
Molecular FormulaC39H37F7N4O3
Molecular Weight742.74 g/mol
Exact Mass742.28
IUPAC Name4-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-ol
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1ccn3CC1=C(C)OC(O)O1)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C
InChIInChI=1S/C39H37F7N4O3/c1-6-22-9-8-10-23(7-2)32(22)50-33(26-13-14-30(40)34-27(26)15-16-48(34)20-31-21(3)52-36(51)53-31)28-19-49(37(4,5)35(28)47-50)18-24-11-12-25(38(41,42)43)17-29(24)39(44,45)46/h8-17,36,51H,6-7,18-20H2,1-5H3
InChIKeyCUYQQXVCVOBXLB-UHFFFAOYSA-N
XLogP9.60
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.74
LogP ≤ 59.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-ol?
The IUPAC name of 4-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-ol (CID 139543368) is 4-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-ol.
What is the SMILES notation for 4-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-ol?
The canonical SMILES for 4-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-ol is CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1ccn3CC1=C(C)OC(O)O1)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C.
What is the InChIKey of 4-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-ol?
The InChIKey is CUYQQXVCVOBXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37F7N4O3/c1-6-22-9-8-10-23(7-2)32(22)50-33(26-13-14-30(40)34-27(26)15-16-48(34)20-31-21(3)52-36(51)53-31)28-19-49(37(4,5)35(28)47-50)18-24-11-12-25(38(41,42)43)17-29(24)39(44,45)46/h8-17,36,51H,6-7,18-20H2,1-5H3.
What are the key properties of 4-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-ol?
4-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-ol has a molecular weight of 742.74 g/mol, XLogP of 9.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-ol is sourced from PubChem (CID 139543368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).