1-[5-[(2-fluorophenyl)methyl]-1-[3-[1-[(2-fluorophenyl)methyl]indol-3-yl]pyrrolidin-1-yl]-2-phenyl-3-propyl-3H-pyrazol-4-yl]-2-(1-phenyl-5-propylpyrazol-4-yl)ethane-1,2-dione

C52H50F2N6O2 — CID 69220291

IUPAC1-[5-[(2-fluorophenyl)methyl]-1-[3-[1-[(2-fluorophenyl)methyl]indol-3-yl]pyrrolidin-1-yl]-2-phenyl-3-propyl-3H-pyrazol-4-yl]-2-(1-phenyl-5-propylpyrazol-4-yl)ethane-1,2-dione
SMILESCCCc1c(C(=O)C(=O)C2=C(Cc3ccccc3F)N(N3CCC(c4cn(Cc5ccccc5F)c5ccccc45)C3)N(c3ccccc3)C2CCC)cnn1-c1ccccc1
InChIInChI=1S/C52H50F2N6O2/c1-3-17-47-42(32-55-58(47)39-21-7-5-8-22-39)51(61)52(62)50-48(18-4-2)59(40-23-9-6-10-24-40)60(49(50)31-36-19-11-14-26-44(36)53)57-30-29-37(34-57)43-35-56(46-28-16-13-25-41(43)46)33-38-20-12-15-27-45(38)54/h5-16,19-28,32,35,37,48H,3-4,17-18,29-31,33-34H2,1-2H3
InChIKeyMCSUUHYAKFGCGD-UHFFFAOYSA-N
MW829.01 g/mol
LogP10.66
Rot. Bonds15

About 1-[5-[(2-fluorophenyl)methyl]-1-[3-[1-[(2-fluorophenyl)methyl]indol-3-yl]pyrrolidin-1-yl]-2-phenyl-3-propyl-3H-pyrazol-4-yl]-2-(1-phenyl-5-propylpyrazol-4-yl)ethane-1,2-dione

1-[5-[(2-fluorophenyl)methyl]-1-[3-[1-[(2-fluorophenyl)methyl]indol-3-yl]pyrrolidin-1-yl]-2-phenyl-3-propyl-3H-pyrazol-4-yl]-2-(1-phenyl-5-propylpyrazol-4-yl)ethane-1,2-dione (PubChem CID 69220291) has the molecular formula C52H50F2N6O2 and a molecular weight of 829.01 g/mol. Its IUPAC name is 1-[5-[(2-fluorophenyl)methyl]-1-[3-[1-[(2-fluorophenyl)methyl]indol-3-yl]pyrrolidin-1-yl]-2-phenyl-3-propyl-3H-pyrazol-4-yl]-2-(1-phenyl-5-propylpyrazol-4-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[5-[(2-fluorophenyl)methyl]-1-[3-[1-[(2-fluorophenyl)methyl]indol-3-yl]pyrrolidin-1-yl]-2-phenyl-3-propyl-3H-pyrazol-4-yl]-2-(1-phenyl-5-propylpyrazol-4-yl)ethane-1,2-dione
PubChem CID69220291
Molecular FormulaC52H50F2N6O2
Molecular Weight829.01 g/mol
Exact Mass828.40
IUPAC Name1-[5-[(2-fluorophenyl)methyl]-1-[3-[1-[(2-fluorophenyl)methyl]indol-3-yl]pyrrolidin-1-yl]-2-phenyl-3-propyl-3H-pyrazol-4-yl]-2-(1-phenyl-5-propylpyrazol-4-yl)ethane-1,2-dione
SMILESCCCc1c(C(=O)C(=O)C2=C(Cc3ccccc3F)N(N3CCC(c4cn(Cc5ccccc5F)c5ccccc45)C3)N(c3ccccc3)C2CCC)cnn1-c1ccccc1
InChIInChI=1S/C52H50F2N6O2/c1-3-17-47-42(32-55-58(47)39-21-7-5-8-22-39)51(61)52(62)50-48(18-4-2)59(40-23-9-6-10-24-40)60(49(50)31-36-19-11-14-26-44(36)53)57-30-29-37(34-57)43-35-56(46-28-16-13-25-41(43)46)33-38-20-12-15-27-45(38)54/h5-16,19-28,32,35,37,48H,3-4,17-18,29-31,33-34H2,1-2H3
InChIKeyMCSUUHYAKFGCGD-UHFFFAOYSA-N
XLogP10.66
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.01
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2-fluorophenyl)methyl]-1-[3-[1-[(2-fluorophenyl)methyl]indol-3-yl]pyrrolidin-1-yl]-2-phenyl-3-propyl-3H-pyrazol-4-yl]-2-(1-phenyl-5-propylpyrazol-4-yl)ethane-1,2-dione?
The IUPAC name of 1-[5-[(2-fluorophenyl)methyl]-1-[3-[1-[(2-fluorophenyl)methyl]indol-3-yl]pyrrolidin-1-yl]-2-phenyl-3-propyl-3H-pyrazol-4-yl]-2-(1-phenyl-5-propylpyrazol-4-yl)ethane-1,2-dione (CID 69220291) is 1-[5-[(2-fluorophenyl)methyl]-1-[3-[1-[(2-fluorophenyl)methyl]indol-3-yl]pyrrolidin-1-yl]-2-phenyl-3-propyl-3H-pyrazol-4-yl]-2-(1-phenyl-5-propylpyrazol-4-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[5-[(2-fluorophenyl)methyl]-1-[3-[1-[(2-fluorophenyl)methyl]indol-3-yl]pyrrolidin-1-yl]-2-phenyl-3-propyl-3H-pyrazol-4-yl]-2-(1-phenyl-5-propylpyrazol-4-yl)ethane-1,2-dione?
The canonical SMILES for 1-[5-[(2-fluorophenyl)methyl]-1-[3-[1-[(2-fluorophenyl)methyl]indol-3-yl]pyrrolidin-1-yl]-2-phenyl-3-propyl-3H-pyrazol-4-yl]-2-(1-phenyl-5-propylpyrazol-4-yl)ethane-1,2-dione is CCCc1c(C(=O)C(=O)C2=C(Cc3ccccc3F)N(N3CCC(c4cn(Cc5ccccc5F)c5ccccc45)C3)N(c3ccccc3)C2CCC)cnn1-c1ccccc1.
What is the InChIKey of 1-[5-[(2-fluorophenyl)methyl]-1-[3-[1-[(2-fluorophenyl)methyl]indol-3-yl]pyrrolidin-1-yl]-2-phenyl-3-propyl-3H-pyrazol-4-yl]-2-(1-phenyl-5-propylpyrazol-4-yl)ethane-1,2-dione?
The InChIKey is MCSUUHYAKFGCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50F2N6O2/c1-3-17-47-42(32-55-58(47)39-21-7-5-8-22-39)51(61)52(62)50-48(18-4-2)59(40-23-9-6-10-24-40)60(49(50)31-36-19-11-14-26-44(36)53)57-30-29-37(34-57)43-35-56(46-28-16-13-25-41(43)46)33-38-20-12-15-27-45(38)54/h5-16,19-28,32,35,37,48H,3-4,17-18,29-31,33-34H2,1-2H3.
What are the key properties of 1-[5-[(2-fluorophenyl)methyl]-1-[3-[1-[(2-fluorophenyl)methyl]indol-3-yl]pyrrolidin-1-yl]-2-phenyl-3-propyl-3H-pyrazol-4-yl]-2-(1-phenyl-5-propylpyrazol-4-yl)ethane-1,2-dione?
1-[5-[(2-fluorophenyl)methyl]-1-[3-[1-[(2-fluorophenyl)methyl]indol-3-yl]pyrrolidin-1-yl]-2-phenyl-3-propyl-3H-pyrazol-4-yl]-2-(1-phenyl-5-propylpyrazol-4-yl)ethane-1,2-dione has a molecular weight of 829.01 g/mol, XLogP of 10.66, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2-fluorophenyl)methyl]-1-[3-[1-[(2-fluorophenyl)methyl]indol-3-yl]pyrrolidin-1-yl]-2-phenyl-3-propyl-3H-pyrazol-4-yl]-2-(1-phenyl-5-propylpyrazol-4-yl)ethane-1,2-dione is sourced from PubChem (CID 69220291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).