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

C29H35FN8O3 — CID 135204476

IUPACN-[[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
SMILESCC(C)c1cc(C(=O)NCc2ccc(-c3ccnc4[nH]nc(N[C@@H]5CCCN(C(=O)N(C)C)[C@@H]5C)c34)cc2F)no1
InChIInChI=1S/C29H35FN8O3/c1-16(2)24-14-23(36-41-24)28(39)32-15-19-9-8-18(13-21(19)30)20-10-11-31-26-25(20)27(35-34-26)33-22-7-6-12-38(17(22)3)29(40)37(4)5/h8-11,13-14,16-17,22H,6-7,12,15H2,1-5H3,(H,32,39)(H2,31,33,34,35)/t17-,22-/m1/s1
InChIKeyXIFYORAYHWXAOP-VGOFRKELSA-N
MW562.65 g/mol
LogP4.75
Rot. Bonds7

About 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

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 (PubChem CID 135204476) has the molecular formula C29H35FN8O3 and a molecular weight of 562.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID135204476
Molecular FormulaC29H35FN8O3
Molecular Weight562.65 g/mol
Exact Mass562.28
IUPAC NameN-[[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
SMILESCC(C)c1cc(C(=O)NCc2ccc(-c3ccnc4[nH]nc(N[C@@H]5CCCN(C(=O)N(C)C)[C@@H]5C)c34)cc2F)no1
InChIInChI=1S/C29H35FN8O3/c1-16(2)24-14-23(36-41-24)28(39)32-15-19-9-8-18(13-21(19)30)20-10-11-31-26-25(20)27(35-34-26)33-22-7-6-12-38(17(22)3)29(40)37(4)5/h8-11,13-14,16-17,22H,6-7,12,15H2,1-5H3,(H,32,39)(H2,31,33,34,35)/t17-,22-/m1/s1
InChIKeyXIFYORAYHWXAOP-VGOFRKELSA-N
XLogP4.75
TPSA132.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.65
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
(2R,3R)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carbonyl cyanide
CID 135210111
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
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
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
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
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-tert-butyl-N-[[2-fluoro-4-[3-[[(3R,6S)-6-methyl-1-(morpholine-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 135204817
N-[[2-fluoro-4-[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide
CID 135204311
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cc(C(=O)NCc2ccc(-c3ccnc4[nH]nc(N[C@@H]5CCCN(C(=O)N(C)C)[C@@H]5C)c34)cc2F)no1.
What is the InChIKey of 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?
The InChIKey is XIFYORAYHWXAOP-VGOFRKELSA-N. The full InChI is InChI=1S/C29H35FN8O3/c1-16(2)24-14-23(36-41-24)28(39)32-15-19-9-8-18(13-21(19)30)20-10-11-31-26-25(20)27(35-34-26)33-22-7-6-12-38(17(22)3)29(40)37(4)5/h8-11,13-14,16-17,22H,6-7,12,15H2,1-5H3,(H,32,39)(H2,31,33,34,35)/t17-,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 562.65 g/mol, XLogP of 4.75, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135204476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).