N-[[2-fluoro-4-[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide

C24H23FN6O — CID 135204311

IUPACN-[[2-fluoro-4-[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(-c2ccnc3[nH]nc(N[C@@H]4CCNC4)c23)cc1F)c1ccccc1
InChIInChI=1S/C24H23FN6O/c25-20-12-16(6-7-17(20)13-28-24(32)15-4-2-1-3-5-15)19-9-11-27-22-21(19)23(31-30-22)29-18-8-10-26-14-18/h1-7,9,11-12,18,26H,8,10,13-14H2,(H,28,32)(H2,27,29,30,31)/t18-/m1/s1
InChIKeySGWLIYWWSRZGLZ-GOSISDBHSA-N
MW430.49 g/mol
LogP3.47
Rot. Bonds6

About N-[[2-fluoro-4-[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide

N-[[2-fluoro-4-[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide (PubChem CID 135204311) has the molecular formula C24H23FN6O and a molecular weight of 430.49 g/mol. Its IUPAC name is N-[[2-fluoro-4-[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-[[2-fluoro-4-[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide
PubChem CID135204311
Molecular FormulaC24H23FN6O
Molecular Weight430.49 g/mol
Exact Mass430.19
IUPAC NameN-[[2-fluoro-4-[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(-c2ccnc3[nH]nc(N[C@@H]4CCNC4)c23)cc1F)c1ccccc1
InChIInChI=1S/C24H23FN6O/c25-20-12-16(6-7-17(20)13-28-24(32)15-4-2-1-3-5-15)19-9-11-27-22-21(19)23(31-30-22)29-18-8-10-26-14-18/h1-7,9,11-12,18,26H,8,10,13-14H2,(H,28,32)(H2,27,29,30,31)/t18-/m1/s1
InChIKeySGWLIYWWSRZGLZ-GOSISDBHSA-N
XLogP3.47
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-tert-butyl-N-[[2-fluoro-4-[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide
CID 135205283
5-ethyl-N-[[2-fluoro-4-[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 135205555
3-[2-fluoro-4-[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-(4-methylphenyl)propan-1-one
CID 147720002
3-tert-butyl-N-[[2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide
CID 135204882
N-[[2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 135204639
4-cyclopropyl-N-[[2-fluoro-4-[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide
CID 135205456
N-[[2-fluoro-4-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 135204183
N-[[4-[3-[[(2R,3R)-1-(dimethylcarbamoyl)-2-methylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 135204476
N-[[2-fluoro-4-[3-[[(2R,3R)-2-methylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
CID 135204651
N-[[4-[3-[[(1S,2S)-2-aminocyclohexyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-tert-butyl-1,2-oxazole-3-carboxamide
CID 135204339
2-tert-butyl-N-[[4-[3-[[1-(dimethylcarbamoyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-1,3-oxazole-4-carboxamide
CID 135204626
5-tert-butyl-N-[[2-fluoro-4-[3-[[(1R,2R)-2-(prop-2-enoylamino)cyclohexyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide
CID 135204761

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide?
The IUPAC name of N-[[2-fluoro-4-[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide (CID 135204311) is N-[[2-fluoro-4-[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide.
What is the SMILES notation for N-[[2-fluoro-4-[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide?
The canonical SMILES for N-[[2-fluoro-4-[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide is O=C(NCc1ccc(-c2ccnc3[nH]nc(N[C@@H]4CCNC4)c23)cc1F)c1ccccc1.
What is the InChIKey of N-[[2-fluoro-4-[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide?
The InChIKey is SGWLIYWWSRZGLZ-GOSISDBHSA-N. The full InChI is InChI=1S/C24H23FN6O/c25-20-12-16(6-7-17(20)13-28-24(32)15-4-2-1-3-5-15)19-9-11-27-22-21(19)23(31-30-22)29-18-8-10-26-14-18/h1-7,9,11-12,18,26H,8,10,13-14H2,(H,28,32)(H2,27,29,30,31)/t18-/m1/s1.
What are the key properties of N-[[2-fluoro-4-[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide?
N-[[2-fluoro-4-[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide has a molecular weight of 430.49 g/mol, XLogP of 3.47, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-4-[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide is sourced from PubChem (CID 135204311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).