2,4-bis[1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-2,3-dihydroindol-5-yl]pentan-3-one

C43H38F6N6O — CID 174606920

IUPAC2,4-bis[1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-2,3-dihydroindol-5-yl]pentan-3-one
SMILESCC(C(=O)C(C)c1ccc2c(c1)CCN2Cc1cn[nH]c1-c1ccc(C(F)(F)F)cc1)c1ccc2c(c1)CCN2Cc1cn[nH]c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C43H38F6N6O/c1-25(29-7-13-37-31(19-29)15-17-54(37)23-33-21-50-52-39(33)27-3-9-35(10-4-27)42(44,45)46)41(56)26(2)30-8-14-38-32(20-30)16-18-55(38)24-34-22-51-53-40(34)28-5-11-36(12-6-28)43(47,48)49/h3-14,19-22,25-26H,15-18,23-24H2,1-2H3,(H,50,52)(H,51,53)
InChIKeyRYXQOCWZANJCDP-UHFFFAOYSA-N
MW768.81 g/mol
LogP10.11
Rot. Bonds10

About 2,4-bis[1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-2,3-dihydroindol-5-yl]pentan-3-one

2,4-bis[1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-2,3-dihydroindol-5-yl]pentan-3-one (PubChem CID 174606920) has the molecular formula C43H38F6N6O and a molecular weight of 768.81 g/mol. Its IUPAC name is 2,4-bis[1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-2,3-dihydroindol-5-yl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis[1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-2,3-dihydroindol-5-yl]pentan-3-one
PubChem CID174606920
Molecular FormulaC43H38F6N6O
Molecular Weight768.81 g/mol
Exact Mass768.30
IUPAC Name2,4-bis[1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-2,3-dihydroindol-5-yl]pentan-3-one
SMILESCC(C(=O)C(C)c1ccc2c(c1)CCN2Cc1cn[nH]c1-c1ccc(C(F)(F)F)cc1)c1ccc2c(c1)CCN2Cc1cn[nH]c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C43H38F6N6O/c1-25(29-7-13-37-31(19-29)15-17-54(37)23-33-21-50-52-39(33)27-3-9-35(10-4-27)42(44,45)46)41(56)26(2)30-8-14-38-32(20-30)16-18-55(38)24-34-22-51-53-40(34)28-5-11-36(12-6-28)43(47,48)49/h3-14,19-22,25-26H,15-18,23-24H2,1-2H3,(H,50,52)(H,51,53)
InChIKeyRYXQOCWZANJCDP-UHFFFAOYSA-N
XLogP10.11
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.81
LogP ≤ 510.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-2,3-dihydroindol-5-yl]pentan-3-one?
The IUPAC name of 2,4-bis[1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-2,3-dihydroindol-5-yl]pentan-3-one (CID 174606920) is 2,4-bis[1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-2,3-dihydroindol-5-yl]pentan-3-one.
What is the SMILES notation for 2,4-bis[1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-2,3-dihydroindol-5-yl]pentan-3-one?
The canonical SMILES for 2,4-bis[1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-2,3-dihydroindol-5-yl]pentan-3-one is CC(C(=O)C(C)c1ccc2c(c1)CCN2Cc1cn[nH]c1-c1ccc(C(F)(F)F)cc1)c1ccc2c(c1)CCN2Cc1cn[nH]c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2,4-bis[1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-2,3-dihydroindol-5-yl]pentan-3-one?
The InChIKey is RYXQOCWZANJCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38F6N6O/c1-25(29-7-13-37-31(19-29)15-17-54(37)23-33-21-50-52-39(33)27-3-9-35(10-4-27)42(44,45)46)41(56)26(2)30-8-14-38-32(20-30)16-18-55(38)24-34-22-51-53-40(34)28-5-11-36(12-6-28)43(47,48)49/h3-14,19-22,25-26H,15-18,23-24H2,1-2H3,(H,50,52)(H,51,53).
What are the key properties of 2,4-bis[1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-2,3-dihydroindol-5-yl]pentan-3-one?
2,4-bis[1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-2,3-dihydroindol-5-yl]pentan-3-one has a molecular weight of 768.81 g/mol, XLogP of 10.11, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-2,3-dihydroindol-5-yl]pentan-3-one is sourced from PubChem (CID 174606920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).