(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane

C31H31F4N3O2S2 — CID 167551751

IUPAC(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane
SMILESCCN1C(=O)[C@@H](CC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(C)nn(-c3ccc(C)cc3)c21.S.S
InChIInChI=1S/C31H27F4N3O2.2H2S/c1-4-37-29-27(19(3)36-38(29)24-14-8-18(2)9-15-24)28(20-10-12-23(32)13-11-20)25(30(37)40)17-26(39)21-6-5-7-22(16-21)31(33,34)35;;/h5-16,25,28H,4,17H2,1-3H3;2*1H2/t25-,28+;;/m0../s1
InChIKeyCMNJSABBMDFGKP-NWBDVIJWSA-N
MW617.73 g/mol
LogP7.26
Rot. Bonds6

About (4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane

(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane (PubChem CID 167551751) has the molecular formula C31H31F4N3O2S2 and a molecular weight of 617.73 g/mol. Its IUPAC name is (4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane.

Molecular Properties

Compound Name(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane
PubChem CID167551751
Molecular FormulaC31H31F4N3O2S2
Molecular Weight617.73 g/mol
Exact Mass617.18
IUPAC Name(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane
SMILESCCN1C(=O)[C@@H](CC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(C)nn(-c3ccc(C)cc3)c21.S.S
InChIInChI=1S/C31H27F4N3O2.2H2S/c1-4-37-29-27(19(3)36-38(29)24-14-8-18(2)9-15-24)28(20-10-12-23(32)13-11-20)25(30(37)40)17-26(39)21-6-5-7-22(16-21)31(33,34)35;;/h5-16,25,28H,4,17H2,1-3H3;2*1H2/t25-,28+;;/m0../s1
InChIKeyCMNJSABBMDFGKP-NWBDVIJWSA-N
XLogP7.26
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.73
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
CID 167548473
(4S,5S)-7-ethyl-1,4-bis(4-fluorophenyl)-3-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane
CID 167602793
(4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-3-[(2,2,2-trifluoroethylamino)methyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane
CID 167552694
(4S,5S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4-fluorophenyl)-3-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane
CID 167647495
(4S,5S)-4-(4-fluorophenyl)-3-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]-1-phenyl-7-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane
CID 167591071
(4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-3-(piperidin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
CID 167677560
(4S,5S)-4-(4-fluorophenyl)-3-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]-1-phenyl-7-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
CID 167591072
(4S,5S)-5-(3,3-dimethyl-2-oxobutyl)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
CID 167600691
(4S,5S)-7-ethyl-4-(6-fluoro-3-pyridinyl)-3-(hydroxymethyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
CID 167646900
N-[4-(4-fluorophenyl)-7-(2-hydroxyethyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 155424247
N-[(4S,5S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 176757938
N-[(4S,5S)-3-(acetamidomethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 155424551

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane?
The IUPAC name of (4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane (CID 167551751) is (4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane.
What is the SMILES notation for (4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane?
The canonical SMILES for (4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane is CCN1C(=O)[C@@H](CC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(C)nn(-c3ccc(C)cc3)c21.S.S.
What is the InChIKey of (4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane?
The InChIKey is CMNJSABBMDFGKP-NWBDVIJWSA-N. The full InChI is InChI=1S/C31H27F4N3O2.2H2S/c1-4-37-29-27(19(3)36-38(29)24-14-8-18(2)9-15-24)28(20-10-12-23(32)13-11-20)25(30(37)40)17-26(39)21-6-5-7-22(16-21)31(33,34)35;;/h5-16,25,28H,4,17H2,1-3H3;2*1H2/t25-,28+;;/m0../s1.
What are the key properties of (4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane?
(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane has a molecular weight of 617.73 g/mol, XLogP of 7.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane is sourced from PubChem (CID 167551751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).