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

C26H26FN5O — CID 147720002

IUPAC3-[2-fluoro-4-[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)CCc2ccc(-c3ccnc4[nH]nc(N[C@@H]5CCNC5)c34)cc2F)cc1
InChIInChI=1S/C26H26FN5O/c1-16-2-4-18(5-3-16)23(33)9-8-17-6-7-19(14-22(17)27)21-11-13-29-25-24(21)26(32-31-25)30-20-10-12-28-15-20/h2-7,11,13-14,20,28H,8-10,12,15H2,1H3,(H2,29,30,31,32)/t20-/m1/s1
InChIKeyGWJPWPZNCYHBSJ-HXUWFJFHSA-N
MW443.53 g/mol
LogP4.66
Rot. Bonds7

About 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

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 (PubChem CID 147720002) has the molecular formula C26H26FN5O and a molecular weight of 443.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[2-fluoro-4-[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-(4-methylphenyl)propan-1-one
PubChem CID147720002
Molecular FormulaC26H26FN5O
Molecular Weight443.53 g/mol
Exact Mass443.21
IUPAC Name3-[2-fluoro-4-[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)CCc2ccc(-c3ccnc4[nH]nc(N[C@@H]5CCNC5)c34)cc2F)cc1
InChIInChI=1S/C26H26FN5O/c1-16-2-4-18(5-3-16)23(33)9-8-17-6-7-19(14-22(17)27)21-11-13-29-25-24(21)26(32-31-25)30-20-10-12-28-15-20/h2-7,11,13-14,20,28H,8-10,12,15H2,1H3,(H2,29,30,31,32)/t20-/m1/s1
InChIKeyGWJPWPZNCYHBSJ-HXUWFJFHSA-N
XLogP4.66
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-[[(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
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
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-[(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-[1-[4-[4-(aminomethyl)-3-fluorophenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]acetamide
CID 135204423
4-(2-fluorophenoxy)-N-pyrrolidin-3-yl-1H-pyrazolo[3,4-b]pyridin-3-amine
CID 141188398
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
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-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 135205138
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C(=O)CCc2ccc(-c3ccnc4[nH]nc(N[C@@H]5CCNC5)c34)cc2F)cc1.
What is the InChIKey of 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?
The InChIKey is GWJPWPZNCYHBSJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H26FN5O/c1-16-2-4-18(5-3-16)23(33)9-8-17-6-7-19(14-22(17)27)21-11-13-29-25-24(21)26(32-31-25)30-20-10-12-28-15-20/h2-7,11,13-14,20,28H,8-10,12,15H2,1H3,(H2,29,30,31,32)/t20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 443.53 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147720002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).