(4S)-5-hydroxy-5-methyl-4-phenyl-1-[3-(4,4,4-trifluorobutoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]hexan-2-one

C23H26F3N3O3 — CID 147693982

IUPAC(4S)-5-hydroxy-5-methyl-4-phenyl-1-[3-(4,4,4-trifluorobutoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]hexan-2-one
SMILESCC(C)(O)[C@@H](CC(=O)Cc1cc2[nH]nc(OCCCC(F)(F)F)c2cn1)c1ccccc1
InChIInChI=1S/C23H26F3N3O3/c1-22(2,31)19(15-7-4-3-5-8-15)13-17(30)11-16-12-20-18(14-27-16)21(29-28-20)32-10-6-9-23(24,25)26/h3-5,7-8,12,14,19,31H,6,9-11,13H2,1-2H3,(H,28,29)/t19-/m0/s1
InChIKeyGRNGISOXFVYOAS-IBGZPJMESA-N
MW449.47 g/mol
LogP4.74
Rot. Bonds10

About (4S)-5-hydroxy-5-methyl-4-phenyl-1-[3-(4,4,4-trifluorobutoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]hexan-2-one

(4S)-5-hydroxy-5-methyl-4-phenyl-1-[3-(4,4,4-trifluorobutoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]hexan-2-one (PubChem CID 147693982) has the molecular formula C23H26F3N3O3 and a molecular weight of 449.47 g/mol. Its IUPAC name is (4S)-5-hydroxy-5-methyl-4-phenyl-1-[3-(4,4,4-trifluorobutoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]hexan-2-one.

Molecular Properties

Compound Name(4S)-5-hydroxy-5-methyl-4-phenyl-1-[3-(4,4,4-trifluorobutoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]hexan-2-one
PubChem CID147693982
Molecular FormulaC23H26F3N3O3
Molecular Weight449.47 g/mol
Exact Mass449.19
IUPAC Name(4S)-5-hydroxy-5-methyl-4-phenyl-1-[3-(4,4,4-trifluorobutoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]hexan-2-one
SMILESCC(C)(O)[C@@H](CC(=O)Cc1cc2[nH]nc(OCCCC(F)(F)F)c2cn1)c1ccccc1
InChIInChI=1S/C23H26F3N3O3/c1-22(2,31)19(15-7-4-3-5-8-15)13-17(30)11-16-12-20-18(14-27-16)21(29-28-20)32-10-6-9-23(24,25)26/h3-5,7-8,12,14,19,31H,6,9-11,13H2,1-2H3,(H,28,29)/t19-/m0/s1
InChIKeyGRNGISOXFVYOAS-IBGZPJMESA-N
XLogP4.74
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N,N-dimethyl-4-[4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-3-yl]benzamide
CID 66828936
N-methyl-3-[4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-3-yl]benzamide
CID 66828941
3-[4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-3-yl]-N-propan-2-ylbenzamide
CID 66829104
3-(4-cyclohexyloxy-2H-pyrazolo[4,3-c]pyridin-3-yl)-1-[(3R)-3-phenylpiperidin-1-yl]propan-1-one
CID 68069679
3-(1-isopropyl-1H-pyrazol-4-yl)-4-(tetrahydro-2H-pyran-4-yloxy)-6-(trifluoromethyl)-1H-pyrazolo[4,3-c]pyridine
CID 54673234
N-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazole-5-carboxamide
CID 57410070
6-(2,4-difluorophenoxy)-3-phenyl-1H-pyrazolo[4,3-c]pyridine
CID 57760823
3-cyclopentyl-6-(2,4-difluorophenoxy)-2H-pyrazolo[4,3-c]pyridine
CID 58956260
[6-(1,1-difluoro-2-hydroxyethyl)pyridin-3-yl]-(6-methoxy-1H-indazol-3-yl)methanone
CID 59769739
4-(5-(5-(2-(Trifluoromethoxy)benzyloxy)-1h-pyrazol-3-yl)pyridin-2-yl)cyclohexanone
CID 69064456
2-[4-[5-[3-[[2-(trifluoromethoxy)phenyl]methoxy]-1H-pyrazol-5-yl]pyridin-2-yl]cyclohexyl]acetic acid
CID 69246487
2-[6-[2-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethoxy]-1H-indol-3-yl]acetic acid
CID 69651837

Frequently Asked Questions

What is the IUPAC name of (4S)-5-hydroxy-5-methyl-4-phenyl-1-[3-(4,4,4-trifluorobutoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]hexan-2-one?
The IUPAC name of (4S)-5-hydroxy-5-methyl-4-phenyl-1-[3-(4,4,4-trifluorobutoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]hexan-2-one (CID 147693982) is (4S)-5-hydroxy-5-methyl-4-phenyl-1-[3-(4,4,4-trifluorobutoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]hexan-2-one.
What is the SMILES notation for (4S)-5-hydroxy-5-methyl-4-phenyl-1-[3-(4,4,4-trifluorobutoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]hexan-2-one?
The canonical SMILES for (4S)-5-hydroxy-5-methyl-4-phenyl-1-[3-(4,4,4-trifluorobutoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]hexan-2-one is CC(C)(O)[C@@H](CC(=O)Cc1cc2[nH]nc(OCCCC(F)(F)F)c2cn1)c1ccccc1.
What is the InChIKey of (4S)-5-hydroxy-5-methyl-4-phenyl-1-[3-(4,4,4-trifluorobutoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]hexan-2-one?
The InChIKey is GRNGISOXFVYOAS-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26F3N3O3/c1-22(2,31)19(15-7-4-3-5-8-15)13-17(30)11-16-12-20-18(14-27-16)21(29-28-20)32-10-6-9-23(24,25)26/h3-5,7-8,12,14,19,31H,6,9-11,13H2,1-2H3,(H,28,29)/t19-/m0/s1.
What are the key properties of (4S)-5-hydroxy-5-methyl-4-phenyl-1-[3-(4,4,4-trifluorobutoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]hexan-2-one?
(4S)-5-hydroxy-5-methyl-4-phenyl-1-[3-(4,4,4-trifluorobutoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]hexan-2-one has a molecular weight of 449.47 g/mol, XLogP of 4.74, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-hydroxy-5-methyl-4-phenyl-1-[3-(4,4,4-trifluorobutoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]hexan-2-one is sourced from PubChem (CID 147693982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).