N-[(3R)-piperidin-3-yl]-4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-amine

C21H20F3N7O — CID 118624583

IUPACN-[(3R)-piperidin-3-yl]-4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-amine
SMILESFC(F)(F)c1cnc(-c2ccc(Oc3ccnc4[nH]nc(N[C@@H]5CCCNC5)c34)cc2)[nH]1
InChIInChI=1S/C21H20F3N7O/c22-21(23,24)16-11-27-18(29-16)12-3-5-14(6-4-12)32-15-7-9-26-19-17(15)20(31-30-19)28-13-2-1-8-25-10-13/h3-7,9,11,13,25H,1-2,8,10H2,(H,27,29)(H2,26,28,30,31)/t13-/m1/s1
InChIKeyFTCJSBJEJOPNKM-CYBMUJFWSA-N
MW443.43 g/mol
LogP4.32
Rot. Bonds5

About N-[(3R)-piperidin-3-yl]-4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-amine

N-[(3R)-piperidin-3-yl]-4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-amine (PubChem CID 118624583) has the molecular formula C21H20F3N7O and a molecular weight of 443.43 g/mol. Its IUPAC name is N-[(3R)-piperidin-3-yl]-4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-amine.

Molecular Properties

Compound NameN-[(3R)-piperidin-3-yl]-4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-amine
PubChem CID118624583
Molecular FormulaC21H20F3N7O
Molecular Weight443.43 g/mol
Exact Mass443.17
IUPAC NameN-[(3R)-piperidin-3-yl]-4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-amine
SMILESFC(F)(F)c1cnc(-c2ccc(Oc3ccnc4[nH]nc(N[C@@H]5CCCNC5)c34)cc2)[nH]1
InChIInChI=1S/C21H20F3N7O/c22-21(23,24)16-11-27-18(29-16)12-3-5-14(6-4-12)32-15-7-9-26-19-17(15)20(31-30-19)28-13-2-1-8-25-10-13/h3-7,9,11,13,25H,1-2,8,10H2,(H,27,29)(H2,26,28,30,31)/t13-/m1/s1
InChIKeyFTCJSBJEJOPNKM-CYBMUJFWSA-N
XLogP4.32
TPSA103.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118623608
4-(2-methyl-4-phenoxyphenoxy)-N-[(3R)-piperidin-3-yl]-1H-pyrazolo[3,4-b]pyridin-3-amine
CID 118623628
4-[[3-(piperidin-3-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-pyridin-2-ylbenzamide
CID 118623845
4-(2-fluorophenoxy)-N-pyrrolidin-3-yl-1H-pyrazolo[3,4-b]pyridin-3-amine
CID 141188398
4-[4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]phenoxy]-N-[(3R)-piperidin-3-yl]-1H-pyrazolo[3,4-b]pyridin-3-amine
CID 118623414
N-cyclohexyl-4-[4-(5-methyl-1,3-thiazol-2-yl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-amine
CID 157090385
4-[[3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;cyclopropanecarboxylic acid;4-[[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;hydrochloride
CID 157171079
4-(2-fluorophenoxy)-N-piperidin-4-yl-1H-pyrazolo[3,4-b]pyridin-3-amine
CID 141188379
N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]cyclohexane-1-carboxamide
CID 118623705
2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1H-imidazole
CID 151930953
N-[4-[4-[4-(piperidin-4-ylamino)-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]piperidin-3-amine
CID 123175116
N-piperidin-3-yl-5-(trifluoromethoxy)pyridin-2-amine
CID 114280857

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-piperidin-3-yl]-4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-amine?
The IUPAC name of N-[(3R)-piperidin-3-yl]-4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-amine (CID 118624583) is N-[(3R)-piperidin-3-yl]-4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-amine.
What is the SMILES notation for N-[(3R)-piperidin-3-yl]-4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-amine?
The canonical SMILES for N-[(3R)-piperidin-3-yl]-4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-amine is FC(F)(F)c1cnc(-c2ccc(Oc3ccnc4[nH]nc(N[C@@H]5CCCNC5)c34)cc2)[nH]1.
What is the InChIKey of N-[(3R)-piperidin-3-yl]-4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-amine?
The InChIKey is FTCJSBJEJOPNKM-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20F3N7O/c22-21(23,24)16-11-27-18(29-16)12-3-5-14(6-4-12)32-15-7-9-26-19-17(15)20(31-30-19)28-13-2-1-8-25-10-13/h3-7,9,11,13,25H,1-2,8,10H2,(H,27,29)(H2,26,28,30,31)/t13-/m1/s1.
What are the key properties of N-[(3R)-piperidin-3-yl]-4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-amine?
N-[(3R)-piperidin-3-yl]-4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-amine has a molecular weight of 443.43 g/mol, XLogP of 4.32, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-piperidin-3-yl]-4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-amine is sourced from PubChem (CID 118624583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).