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

C25H28FN7O2 — CID 135205283

IUPAC5-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
SMILESCC(C)(C)c1cc(C(=O)NCc2ccc(-c3ccnc4[nH]nc(N[C@@H]5CCNC5)c34)cc2F)no1
InChIInChI=1S/C25H28FN7O2/c1-25(2,3)20-11-19(33-35-20)24(34)29-12-15-5-4-14(10-18(15)26)17-7-9-28-22-21(17)23(32-31-22)30-16-6-8-27-13-16/h4-5,7,9-11,16,27H,6,8,12-13H2,1-3H3,(H,29,34)(H2,28,30,31,32)/t16-/m1/s1
InChIKeyCCBVPPDZEZTHIC-MRXNPFEDSA-N
MW477.54 g/mol
LogP3.75
Rot. Bonds6

About 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

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 (PubChem CID 135205283) has the molecular formula C25H28FN7O2 and a molecular weight of 477.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID135205283
Molecular FormulaC25H28FN7O2
Molecular Weight477.54 g/mol
Exact Mass477.23
IUPAC Name5-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
SMILESCC(C)(C)c1cc(C(=O)NCc2ccc(-c3ccnc4[nH]nc(N[C@@H]5CCNC5)c34)cc2F)no1
InChIInChI=1S/C25H28FN7O2/c1-25(2,3)20-11-19(33-35-20)24(34)29-12-15-5-4-14(10-18(15)26)17-7-9-28-22-21(17)23(32-31-22)30-16-6-8-27-13-16/h4-5,7,9-11,16,27H,6,8,12-13H2,1-3H3,(H,29,34)(H2,28,30,31,32)/t16-/m1/s1
InChIKeyCCBVPPDZEZTHIC-MRXNPFEDSA-N
XLogP3.75
TPSA120.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

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-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
N-[[2-fluoro-4-[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide
CID 135204311
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
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
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-[[(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
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
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
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
5-tert-butyl-N-[[2-fluoro-4-[2-(2-oxopiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide
CID 121249700

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(C(=O)NCc2ccc(-c3ccnc4[nH]nc(N[C@@H]5CCNC5)c34)cc2F)no1.
What is the InChIKey of 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?
The InChIKey is CCBVPPDZEZTHIC-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H28FN7O2/c1-25(2,3)20-11-19(33-35-20)24(34)29-12-15-5-4-14(10-18(15)26)17-7-9-28-22-21(17)23(32-31-22)30-16-6-8-27-13-16/h4-5,7,9-11,16,27H,6,8,12-13H2,1-3H3,(H,29,34)(H2,28,30,31,32)/t16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 477.54 g/mol, XLogP of 3.75, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135205283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).