N-[[(1S,2S)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide

C24H29FN4O3 — CID 100635862

IUPACN-[[(1S,2S)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide
SMILESCc1nc2c(c(C)c1CC(=O)NC[C@@]1(Cc3ccc(F)cc3)CCC[C@@H]1O)c(=O)[nH]n2C
InChIInChI=1S/C24H29FN4O3/c1-14-18(15(2)27-22-21(14)23(32)28-29(22)3)11-20(31)26-13-24(10-4-5-19(24)30)12-16-6-8-17(25)9-7-16/h6-9,19,30H,4-5,10-13H2,1-3H3,(H,26,31)(H,28,32)/t19-,24-/m0/s1
InChIKeyRMFBDCSESGAGDD-CYFREDJKSA-N
MW440.52 g/mol
LogP2.45
Rot. Bonds6

About N-[[(1S,2S)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide

N-[[(1S,2S)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide (PubChem CID 100635862) has the molecular formula C24H29FN4O3 and a molecular weight of 440.52 g/mol. Its IUPAC name is N-[[(1S,2S)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide.

Molecular Properties

Compound NameN-[[(1S,2S)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide
PubChem CID100635862
Molecular FormulaC24H29FN4O3
Molecular Weight440.52 g/mol
Exact Mass440.22
IUPAC NameN-[[(1S,2S)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide
SMILESCc1nc2c(c(C)c1CC(=O)NC[C@@]1(Cc3ccc(F)cc3)CCC[C@@H]1O)c(=O)[nH]n2C
InChIInChI=1S/C24H29FN4O3/c1-14-18(15(2)27-22-21(14)23(32)28-29(22)3)11-20(31)26-13-24(10-4-5-19(24)30)12-16-6-8-17(25)9-7-16/h6-9,19,30H,4-5,10-13H2,1-3H3,(H,26,31)(H,28,32)/t19-,24-/m0/s1
InChIKeyRMFBDCSESGAGDD-CYFREDJKSA-N
XLogP2.45
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(1S,2S)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 124738221
N-[[(1S,2S)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]-2-pyridin-4-ylacetamide
CID 124721449
5-[3-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-oxopropyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one
CID 154806992
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide
CID 120945697
N-[[(1R,2S)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]but-2-ynamide
CID 124872719
N-(oxetan-3-yl)-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide
CID 155953615
N-(2-pyrrolidin-3-ylethyl)-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide
CID 119534402
N-[[(1S,2R)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]oxane-4-carboxamide
CID 125138903
1-[[1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122011844
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide
CID 119525761
N-[(3S)-1-ethylpiperidin-3-yl]-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide
CID 95282758
N-[(2-hydroxycyclopentyl)methyl]-N-methyl-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide
CID 109400023

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2S)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide?
The IUPAC name of N-[[(1S,2S)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide (CID 100635862) is N-[[(1S,2S)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide.
What is the SMILES notation for N-[[(1S,2S)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide?
The canonical SMILES for N-[[(1S,2S)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide is Cc1nc2c(c(C)c1CC(=O)NC[C@@]1(Cc3ccc(F)cc3)CCC[C@@H]1O)c(=O)[nH]n2C.
What is the InChIKey of N-[[(1S,2S)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide?
The InChIKey is RMFBDCSESGAGDD-CYFREDJKSA-N. The full InChI is InChI=1S/C24H29FN4O3/c1-14-18(15(2)27-22-21(14)23(32)28-29(22)3)11-20(31)26-13-24(10-4-5-19(24)30)12-16-6-8-17(25)9-7-16/h6-9,19,30H,4-5,10-13H2,1-3H3,(H,26,31)(H,28,32)/t19-,24-/m0/s1.
What are the key properties of N-[[(1S,2S)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide?
N-[[(1S,2S)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide has a molecular weight of 440.52 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2S)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide is sourced from PubChem (CID 100635862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).