(4R)-5-(3,5-difluorophenyl)-4-[3-(6-ethyl-3-pyridinyl)-2-pyridinyl]-1-(4,4,7,7-tetrafluoro-3-methyl-5,6-dihydroindazol-1-yl)pentan-2-one

C31H28F6N4O — CID 147229513

IUPAC(4R)-5-(3,5-difluorophenyl)-4-[3-(6-ethyl-3-pyridinyl)-2-pyridinyl]-1-(4,4,7,7-tetrafluoro-3-methyl-5,6-dihydroindazol-1-yl)pentan-2-one
SMILESCCc1ccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)cn1
InChIInChI=1S/C31H28F6N4O/c1-3-24-7-6-20(16-39-24)26-5-4-10-38-28(26)21(11-19-12-22(32)15-23(33)13-19)14-25(42)17-41-29-27(18(2)40-41)30(34,35)8-9-31(29,36)37/h4-7,10,12-13,15-16,21H,3,8-9,11,14,17H2,1-2H3/t21-/m1/s1
InChIKeyCIQBDCAEQSNQOY-OAQYLSRUSA-N
MW586.58 g/mol
LogP7.45
Rot. Bonds9

About (4R)-5-(3,5-difluorophenyl)-4-[3-(6-ethyl-3-pyridinyl)-2-pyridinyl]-1-(4,4,7,7-tetrafluoro-3-methyl-5,6-dihydroindazol-1-yl)pentan-2-one

(4R)-5-(3,5-difluorophenyl)-4-[3-(6-ethyl-3-pyridinyl)-2-pyridinyl]-1-(4,4,7,7-tetrafluoro-3-methyl-5,6-dihydroindazol-1-yl)pentan-2-one (PubChem CID 147229513) has the molecular formula C31H28F6N4O and a molecular weight of 586.58 g/mol. Its IUPAC name is (4R)-5-(3,5-difluorophenyl)-4-[3-(6-ethyl-3-pyridinyl)-2-pyridinyl]-1-(4,4,7,7-tetrafluoro-3-methyl-5,6-dihydroindazol-1-yl)pentan-2-one.

Molecular Properties

Compound Name(4R)-5-(3,5-difluorophenyl)-4-[3-(6-ethyl-3-pyridinyl)-2-pyridinyl]-1-(4,4,7,7-tetrafluoro-3-methyl-5,6-dihydroindazol-1-yl)pentan-2-one
PubChem CID147229513
Molecular FormulaC31H28F6N4O
Molecular Weight586.58 g/mol
Exact Mass586.22
IUPAC Name(4R)-5-(3,5-difluorophenyl)-4-[3-(6-ethyl-3-pyridinyl)-2-pyridinyl]-1-(4,4,7,7-tetrafluoro-3-methyl-5,6-dihydroindazol-1-yl)pentan-2-one
SMILESCCc1ccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)cn1
InChIInChI=1S/C31H28F6N4O/c1-3-24-7-6-20(16-39-24)26-5-4-10-38-28(26)21(11-19-12-22(32)15-23(33)13-19)14-25(42)17-41-29-27(18(2)40-41)30(34,35)8-9-31(29,36)37/h4-7,10,12-13,15-16,21H,3,8-9,11,14,17H2,1-2H3/t21-/m1/s1
InChIKeyCIQBDCAEQSNQOY-OAQYLSRUSA-N
XLogP7.45
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.58
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4R)-5-(3,5-difluorophenyl)-4-[3-(6-ethyl-3-pyridinyl)-2-pyridinyl]-1-(4,4,7,7-tetrafluoro-3-methyl-5,6-dihydroindazol-1-yl)pentan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-(3,5-difluorophenyl)-4-[3-(6-ethyl-3-pyridinyl)-2-pyridinyl]-1-(4,4,7,7-tetrafluoro-3-methyl-5,6-dihydroindazol-1-yl)pentan-2-one?
The IUPAC name of (4R)-5-(3,5-difluorophenyl)-4-[3-(6-ethyl-3-pyridinyl)-2-pyridinyl]-1-(4,4,7,7-tetrafluoro-3-methyl-5,6-dihydroindazol-1-yl)pentan-2-one (CID 147229513) is (4R)-5-(3,5-difluorophenyl)-4-[3-(6-ethyl-3-pyridinyl)-2-pyridinyl]-1-(4,4,7,7-tetrafluoro-3-methyl-5,6-dihydroindazol-1-yl)pentan-2-one.
What is the SMILES notation for (4R)-5-(3,5-difluorophenyl)-4-[3-(6-ethyl-3-pyridinyl)-2-pyridinyl]-1-(4,4,7,7-tetrafluoro-3-methyl-5,6-dihydroindazol-1-yl)pentan-2-one?
The canonical SMILES for (4R)-5-(3,5-difluorophenyl)-4-[3-(6-ethyl-3-pyridinyl)-2-pyridinyl]-1-(4,4,7,7-tetrafluoro-3-methyl-5,6-dihydroindazol-1-yl)pentan-2-one is CCc1ccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)cn1.
What is the InChIKey of (4R)-5-(3,5-difluorophenyl)-4-[3-(6-ethyl-3-pyridinyl)-2-pyridinyl]-1-(4,4,7,7-tetrafluoro-3-methyl-5,6-dihydroindazol-1-yl)pentan-2-one?
The InChIKey is CIQBDCAEQSNQOY-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H28F6N4O/c1-3-24-7-6-20(16-39-24)26-5-4-10-38-28(26)21(11-19-12-22(32)15-23(33)13-19)14-25(42)17-41-29-27(18(2)40-41)30(34,35)8-9-31(29,36)37/h4-7,10,12-13,15-16,21H,3,8-9,11,14,17H2,1-2H3/t21-/m1/s1.
What are the key properties of (4R)-5-(3,5-difluorophenyl)-4-[3-(6-ethyl-3-pyridinyl)-2-pyridinyl]-1-(4,4,7,7-tetrafluoro-3-methyl-5,6-dihydroindazol-1-yl)pentan-2-one?
(4R)-5-(3,5-difluorophenyl)-4-[3-(6-ethyl-3-pyridinyl)-2-pyridinyl]-1-(4,4,7,7-tetrafluoro-3-methyl-5,6-dihydroindazol-1-yl)pentan-2-one has a molecular weight of 586.58 g/mol, XLogP of 7.45, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-(3,5-difluorophenyl)-4-[3-(6-ethyl-3-pyridinyl)-2-pyridinyl]-1-(4,4,7,7-tetrafluoro-3-methyl-5,6-dihydroindazol-1-yl)pentan-2-one is sourced from PubChem (CID 147229513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).