1-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbutan-1-one

C21H22F2N4O — CID 165001860

IUPAC1-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1cnc2[nH]nc(N3CCC[C@@H]3c3cc(F)ccc3F)c2c1
InChIInChI=1S/C21H22F2N4O/c1-12(2)8-19(28)13-9-16-20(24-11-13)25-26-21(16)27-7-3-4-18(27)15-10-14(22)5-6-17(15)23/h5-6,9-12,18H,3-4,7-8H2,1-2H3,(H,24,25,26)/t18-/m1/s1
InChIKeyIUDWFQPTZNHISB-GOSISDBHSA-N
MW384.43 g/mol
LogP4.81
Rot. Bonds5

About 1-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbutan-1-one

1-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbutan-1-one (PubChem CID 165001860) has the molecular formula C21H22F2N4O and a molecular weight of 384.43 g/mol. Its IUPAC name is 1-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbutan-1-one
PubChem CID165001860
Molecular FormulaC21H22F2N4O
Molecular Weight384.43 g/mol
Exact Mass384.18
IUPAC Name1-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1cnc2[nH]nc(N3CCC[C@@H]3c3cc(F)ccc3F)c2c1
InChIInChI=1S/C21H22F2N4O/c1-12(2)8-19(28)13-9-16-20(24-11-13)25-26-21(16)27-7-3-4-18(27)15-10-14(22)5-6-17(15)23/h5-6,9-12,18H,3-4,7-8H2,1-2H3,(H,24,25,26)/t18-/m1/s1
InChIKeyIUDWFQPTZNHISB-GOSISDBHSA-N
XLogP4.81
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N,N-dimethyl-1H-pyrazolo[5,4-b]pyridine-5-carboxamide
CID 146612387
1-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-2-(2-hydroxyethoxy)ethanone
CID 165017268
3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-pyridin-2-yl-1H-pyrazolo[5,4-b]pyridine-5-carboxamide
CID 166876606
1-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-2-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]ethanone
CID 165094075
N-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-4-hydroxypiperidine-1-carboxamide
CID 146612368
(3S)-N-[3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-hydroxypyrrolidine-1-sulfinamide
CID 146611981
N-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carboxamide
CID 146612385
3-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridine-5-carboxamide
CID 146612383
1-[(5R)-5-(2,5-difluorophenyl)-1-[5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]pyrrolidin-3-yl]-3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N,N-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide
CID 167057717
3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridine-5-carboxamide
CID 146612014
ethyl 3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridine-5-carboxylate
CID 151106349
N-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]acetamide
CID 67308144

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbutan-1-one (CID 165001860) is 1-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbutan-1-one is CC(C)CC(=O)c1cnc2[nH]nc(N3CCC[C@@H]3c3cc(F)ccc3F)c2c1.
What is the InChIKey of 1-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbutan-1-one?
The InChIKey is IUDWFQPTZNHISB-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22F2N4O/c1-12(2)8-19(28)13-9-16-20(24-11-13)25-26-21(16)27-7-3-4-18(27)15-10-14(22)5-6-17(15)23/h5-6,9-12,18H,3-4,7-8H2,1-2H3,(H,24,25,26)/t18-/m1/s1.
What are the key properties of 1-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbutan-1-one?
1-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbutan-1-one has a molecular weight of 384.43 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbutan-1-one is sourced from PubChem (CID 165001860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).