(3S)-1-[3-(2,6-difluorophenyl)-1-(4-methylphenyl)indazol-6-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one

C27H22F2N4O2 — CID 58051734

IUPAC(3S)-1-[3-(2,6-difluorophenyl)-1-(4-methylphenyl)indazol-6-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
SMILESCc1ccc(-n2nc(-c3c(F)cccc3F)c3ccc(C(=O)C[C@H](C)c4nc(C)no4)cc32)cc1
InChIInChI=1S/C27H22F2N4O2/c1-15-7-10-19(11-8-15)33-23-14-18(24(34)13-16(2)27-30-17(3)32-35-27)9-12-20(23)26(31-33)25-21(28)5-4-6-22(25)29/h4-12,14,16H,13H2,1-3H3/t16-/m0/s1
InChIKeyGCPCUZVYQLGQGD-INIZCTEOSA-N
MW472.50 g/mol
LogP6.35
Rot. Bonds6

About (3S)-1-[3-(2,6-difluorophenyl)-1-(4-methylphenyl)indazol-6-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one

(3S)-1-[3-(2,6-difluorophenyl)-1-(4-methylphenyl)indazol-6-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one (PubChem CID 58051734) has the molecular formula C27H22F2N4O2 and a molecular weight of 472.50 g/mol. Its IUPAC name is (3S)-1-[3-(2,6-difluorophenyl)-1-(4-methylphenyl)indazol-6-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one.

Molecular Properties

Compound Name(3S)-1-[3-(2,6-difluorophenyl)-1-(4-methylphenyl)indazol-6-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
PubChem CID58051734
Molecular FormulaC27H22F2N4O2
Molecular Weight472.50 g/mol
Exact Mass472.17
IUPAC Name(3S)-1-[3-(2,6-difluorophenyl)-1-(4-methylphenyl)indazol-6-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
SMILESCc1ccc(-n2nc(-c3c(F)cccc3F)c3ccc(C(=O)C[C@H](C)c4nc(C)no4)cc32)cc1
InChIInChI=1S/C27H22F2N4O2/c1-15-7-10-19(11-8-15)33-23-14-18(24(34)13-16(2)27-30-17(3)32-35-27)9-12-20(23)26(31-33)25-21(28)5-4-6-22(25)29/h4-12,14,16H,13H2,1-3H3/t16-/m0/s1
InChIKeyGCPCUZVYQLGQGD-INIZCTEOSA-N
XLogP6.35
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.50
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-Phenyl-3-(5-phenyl-1,2,4-oxadiazol-3-yl)-1H-indazole
CID 13415362
3-[3-(1-cyclopentyl-3-methylindazol-6-yl)-5-methyl-4H-1,2-oxazol-5-yl]-5-(3,5-difluorophenyl)-1,2,4-oxadiazole
CID 16050650
3-[3-(1-cyclopentyl-3-methylindazol-6-yl)-5-methyl-4H-1,2-oxazol-5-yl]-5-(4-fluorophenyl)-1,2,4-oxadiazole
CID 16050743
3-[3-(1-cyclopentyl-3-methylindazol-6-yl)-5-methyl-4H-1,2-oxazol-5-yl]-5-(2-fluorophenyl)-1,2,4-oxadiazole
CID 16050745
3-[3-(1-cyclopentyl-3-ethylindazol-6-yl)-5-methyl-4H-1,2-oxazol-5-yl]-5-(2,6-difluorophenyl)-1,2,4-oxadiazole
CID 16051047
3-[3-(1-cyclopentyl-3-ethylindazol-6-yl)-5-methyl-4H-1,2-oxazol-5-yl]-5-(4-fluorophenyl)-1,2,4-oxadiazole
CID 16051896
3-[3-(1-cyclopentyl-3-ethylindazol-6-yl)-5-methyl-4H-1,2-oxazol-5-yl]-5-(3,4-difluorophenyl)-1,2,4-oxadiazole
CID 16051897
3-Methyl-5-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]-1,2,4-oxadiazole
CID 24826275
3-(2,6-Difluorophenyl)-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(4-methylphenyl)-1H indazole-6-carboxamide
CID 46945976
3-(2,6-difluorophenyl)-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(4-methylphenyl)indazole-6-carboxamide
CID 66667685
N-[2-[4-[3-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-5-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-3-fluorobenzamide
CID 134477710
(4-Fluorophenyl)-[4-[3-(1-propan-2-ylindazol-6-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 134477798

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(2,6-difluorophenyl)-1-(4-methylphenyl)indazol-6-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one?
The IUPAC name of (3S)-1-[3-(2,6-difluorophenyl)-1-(4-methylphenyl)indazol-6-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one (CID 58051734) is (3S)-1-[3-(2,6-difluorophenyl)-1-(4-methylphenyl)indazol-6-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one.
What is the SMILES notation for (3S)-1-[3-(2,6-difluorophenyl)-1-(4-methylphenyl)indazol-6-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one?
The canonical SMILES for (3S)-1-[3-(2,6-difluorophenyl)-1-(4-methylphenyl)indazol-6-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one is Cc1ccc(-n2nc(-c3c(F)cccc3F)c3ccc(C(=O)C[C@H](C)c4nc(C)no4)cc32)cc1.
What is the InChIKey of (3S)-1-[3-(2,6-difluorophenyl)-1-(4-methylphenyl)indazol-6-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one?
The InChIKey is GCPCUZVYQLGQGD-INIZCTEOSA-N. The full InChI is InChI=1S/C27H22F2N4O2/c1-15-7-10-19(11-8-15)33-23-14-18(24(34)13-16(2)27-30-17(3)32-35-27)9-12-20(23)26(31-33)25-21(28)5-4-6-22(25)29/h4-12,14,16H,13H2,1-3H3/t16-/m0/s1.
What are the key properties of (3S)-1-[3-(2,6-difluorophenyl)-1-(4-methylphenyl)indazol-6-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one?
(3S)-1-[3-(2,6-difluorophenyl)-1-(4-methylphenyl)indazol-6-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one has a molecular weight of 472.50 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-(2,6-difluorophenyl)-1-(4-methylphenyl)indazol-6-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one is sourced from PubChem (CID 58051734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).