(4S)-1-[1-(4-fluorophenyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one

C24H22FN3O2 — CID 160932939

IUPAC(4S)-1-[1-(4-fluorophenyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one
SMILESC[C@@H](CC(=O)Cc1cc2cnn(-c3ccc(F)cc3)c2c(CO)n1)c1ccccc1
InChIInChI=1S/C24H22FN3O2/c1-16(17-5-3-2-4-6-17)11-22(30)13-20-12-18-14-26-28(24(18)23(15-29)27-20)21-9-7-19(25)8-10-21/h2-10,12,14,16,29H,11,13,15H2,1H3/t16-/m0/s1
InChIKeySTMOTJBTJJBPIO-INIZCTEOSA-N
MW403.46 g/mol
LogP4.36
Rot. Bonds7

About (4S)-1-[1-(4-fluorophenyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one

(4S)-1-[1-(4-fluorophenyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one (PubChem CID 160932939) has the molecular formula C24H22FN3O2 and a molecular weight of 403.46 g/mol. Its IUPAC name is (4S)-1-[1-(4-fluorophenyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one.

Molecular Properties

Compound Name(4S)-1-[1-(4-fluorophenyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one
PubChem CID160932939
Molecular FormulaC24H22FN3O2
Molecular Weight403.46 g/mol
Exact Mass403.17
IUPAC Name(4S)-1-[1-(4-fluorophenyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one
SMILESC[C@@H](CC(=O)Cc1cc2cnn(-c3ccc(F)cc3)c2c(CO)n1)c1ccccc1
InChIInChI=1S/C24H22FN3O2/c1-16(17-5-3-2-4-6-17)11-22(30)13-20-12-18-14-26-28(24(18)23(15-29)27-20)21-9-7-19(25)8-10-21/h2-10,12,14,16,29H,11,13,15H2,1H3/t16-/m0/s1
InChIKeySTMOTJBTJJBPIO-INIZCTEOSA-N
XLogP4.36
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[[1-(4-fluorophenyl)-5-[(4S)-2-oxo-4-phenylpentyl]pyrazolo[3,4-c]pyridin-7-yl]methyl]carbamate
CID 161404464
(4S)-1-[1-(cyclopropylmethyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one
CID 153269818
3-[7-(hydroxymethyl)-5-[(4S)-2-oxo-4-phenylpentyl]pyrazolo[3,4-c]pyridin-1-yl]propanenitrile
CID 161329376
(4S)-1-[1-cyclohexyl-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one
CID 159847946
[5-chloro-1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-7-yl]methanol
CID 121416465
[1-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoylamino]pyrazolo[3,4-c]pyridin-7-yl]methylcarbamic acid
CID 130423109
(4S)-1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 160768328
3-[1-(4-fluorophenyl)indazol-5-yl]-N-methyl-3-phenylpropanamide
CID 59252835
tert-butyl N-[[1-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoylamino]pyrazolo[3,4-c]pyridin-7-yl]methyl]-N-(2-methoxyethyl)carbamate
CID 130423129
2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-(2-phenylpropyl)quinoline-4-carboxamide
CID 46323443
N-[1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-2-methoxyacetamide
CID 91266310
2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-2-methylbutanoic acid
CID 174601440

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[1-(4-fluorophenyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one?
The IUPAC name of (4S)-1-[1-(4-fluorophenyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one (CID 160932939) is (4S)-1-[1-(4-fluorophenyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one.
What is the SMILES notation for (4S)-1-[1-(4-fluorophenyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one?
The canonical SMILES for (4S)-1-[1-(4-fluorophenyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one is C[C@@H](CC(=O)Cc1cc2cnn(-c3ccc(F)cc3)c2c(CO)n1)c1ccccc1.
What is the InChIKey of (4S)-1-[1-(4-fluorophenyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one?
The InChIKey is STMOTJBTJJBPIO-INIZCTEOSA-N. The full InChI is InChI=1S/C24H22FN3O2/c1-16(17-5-3-2-4-6-17)11-22(30)13-20-12-18-14-26-28(24(18)23(15-29)27-20)21-9-7-19(25)8-10-21/h2-10,12,14,16,29H,11,13,15H2,1H3/t16-/m0/s1.
What are the key properties of (4S)-1-[1-(4-fluorophenyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one?
(4S)-1-[1-(4-fluorophenyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one has a molecular weight of 403.46 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[1-(4-fluorophenyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one is sourced from PubChem (CID 160932939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).