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

C40H35F7N4O5 — CID 139533130

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1ccn3C(=O)OCc1oc(=O)oc1C)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C
InChIInChI=1S/C40H35F7N4O5/c1-6-22-9-8-10-23(7-2)32(22)51-33(26-13-14-30(41)34-27(26)15-16-50(34)36(52)54-20-31-21(3)55-37(53)56-31)28-19-49(38(4,5)35(28)48-51)18-24-11-12-25(39(42,43)44)17-29(24)40(45,46)47/h8-17H,6-7,18-20H2,1-5H3
InChIKeyUBAIMFVRCSALCN-UHFFFAOYSA-N
MW784.73 g/mol
LogP10.09
Rot. Bonds8

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

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate (PubChem CID 139533130) has the molecular formula C40H35F7N4O5 and a molecular weight of 784.73 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate
PubChem CID139533130
Molecular FormulaC40H35F7N4O5
Molecular Weight784.73 g/mol
Exact Mass784.25
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1ccn3C(=O)OCc1oc(=O)oc1C)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C
InChIInChI=1S/C40H35F7N4O5/c1-6-22-9-8-10-23(7-2)32(22)51-33(26-13-14-30(41)34-27(26)15-16-50(34)36(52)54-20-31-21(3)55-37(53)56-31)28-19-49(38(4,5)35(28)48-51)18-24-11-12-25(39(42,43)44)17-29(24)40(45,46)47/h8-17H,6-7,18-20H2,1-5H3
InChIKeyUBAIMFVRCSALCN-UHFFFAOYSA-N
XLogP10.09
TPSA95.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.73
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate (CID 139533130) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate is CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1ccn3C(=O)OCc1oc(=O)oc1C)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate?
The InChIKey is UBAIMFVRCSALCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35F7N4O5/c1-6-22-9-8-10-23(7-2)32(22)51-33(26-13-14-30(41)34-27(26)15-16-50(34)36(52)54-20-31-21(3)55-37(53)56-31)28-19-49(38(4,5)35(28)48-51)18-24-11-12-25(39(42,43)44)17-29(24)40(45,46)47/h8-17H,6-7,18-20H2,1-5H3.
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate?
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate has a molecular weight of 784.73 g/mol, XLogP of 10.09, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate is sourced from PubChem (CID 139533130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).