[3-[[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-morpholin-4-ylmethanone

C24H21F2N5O2 — CID 171357432

IUPAC[3-[[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1cccc(Nc2[nH]nc3ncc(Cc4cc(F)cc(F)c4)cc23)c1)N1CCOCC1
InChIInChI=1S/C24H21F2N5O2/c25-18-9-15(10-19(26)13-18)8-16-11-21-22(27-14-16)29-30-23(21)28-20-3-1-2-17(12-20)24(32)31-4-6-33-7-5-31/h1-3,9-14H,4-8H2,(H2,27,28,29,30)
InChIKeyRRRHSFWUDJKQMP-UHFFFAOYSA-N
MW449.46 g/mol
LogP4.04
Rot. Bonds5

About [3-[[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-morpholin-4-ylmethanone

[3-[[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-morpholin-4-ylmethanone (PubChem CID 171357432) has the molecular formula C24H21F2N5O2 and a molecular weight of 449.46 g/mol. Its IUPAC name is [3-[[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-[[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-morpholin-4-ylmethanone
PubChem CID171357432
Molecular FormulaC24H21F2N5O2
Molecular Weight449.46 g/mol
Exact Mass449.17
IUPAC Name[3-[[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1cccc(Nc2[nH]nc3ncc(Cc4cc(F)cc(F)c4)cc23)c1)N1CCOCC1
InChIInChI=1S/C24H21F2N5O2/c25-18-9-15(10-19(26)13-18)8-16-11-21-22(27-14-16)29-30-23(21)28-20-3-1-2-17(12-20)24(32)31-4-6-33-7-5-31/h1-3,9-14H,4-8H2,(H2,27,28,29,30)
InChIKeyRRRHSFWUDJKQMP-UHFFFAOYSA-N
XLogP4.04
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[[5-[(3-chlorophenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 171355582
3-(4-fluorophenyl)-N-[3-(morpholine-4-carbonyl)phenyl]-1H-pyrazole-5-carboxamide
CID 86996526
[3-(hydroxyamino)phenyl]-morpholin-4-ylmethanone
CID 59690262
N-[3-(morpholine-4-carbonyl)phenyl]-5-propyl-1H-pyrazole-3-carboxamide
CID 46964376
[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 22060666
1-[3-[[5-(morpholine-4-carbonyl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 109252160
N-[3-(morpholine-4-carbonyl)phenyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 55868165
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone
CID 100779117
3-[[3-(morpholine-4-carbonyl)anilino]methyl]benzoic acid
CID 122029654
(3-fluorophenyl)-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone
CID 113073665
[3-[3-(2-ethylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone
CID 59836037
[2-[4-(morpholine-4-carbonyl)-2-pyridinyl]-4-pyridinyl]-morpholin-4-ylmethanone
CID 171623322

Frequently Asked Questions

What is the IUPAC name of [3-[[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [3-[[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-morpholin-4-ylmethanone (CID 171357432) is [3-[[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-[[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-[[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-morpholin-4-ylmethanone is O=C(c1cccc(Nc2[nH]nc3ncc(Cc4cc(F)cc(F)c4)cc23)c1)N1CCOCC1.
What is the InChIKey of [3-[[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-morpholin-4-ylmethanone?
The InChIKey is RRRHSFWUDJKQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O2/c25-18-9-15(10-19(26)13-18)8-16-11-21-22(27-14-16)29-30-23(21)28-20-3-1-2-17(12-20)24(32)31-4-6-33-7-5-31/h1-3,9-14H,4-8H2,(H2,27,28,29,30).
What are the key properties of [3-[[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-morpholin-4-ylmethanone?
[3-[[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-morpholin-4-ylmethanone has a molecular weight of 449.46 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 171357432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).