1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]-N-[(3R)-piperidin-3-yl]pyrazolo[3,4-b]pyridin-3-amine;2,2,2-trifluoroacetic acid

C35H33F3N6O5 — CID 118623965

IUPAC1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]-N-[(3R)-piperidin-3-yl]pyrazolo[3,4-b]pyridin-3-amine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCCNC3)c3c(Oc4ccc(-c5nc6cccc(C)c6o5)cc4)ccnc32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H32N6O3.C2HF3O2/c1-21-5-3-7-27-30(21)42-33(37-27)23-10-14-26(15-11-23)41-28-16-18-35-32-29(28)31(36-24-6-4-17-34-19-24)38-39(32)20-22-8-12-25(40-2)13-9-22;3-2(4,5)1(6)7/h3,5,7-16,18,24,34H,4,6,17,19-20H2,1-2H3,(H,36,38);(H,6,7)/t24-;/m1./s1
InChIKeyKSUQTIIJDOEKBB-GJFSDDNBSA-N
MW674.68 g/mol
LogP7.19
Rot. Bonds8

About 1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]-N-[(3R)-piperidin-3-yl]pyrazolo[3,4-b]pyridin-3-amine;2,2,2-trifluoroacetic acid

1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]-N-[(3R)-piperidin-3-yl]pyrazolo[3,4-b]pyridin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 118623965) has the molecular formula C35H33F3N6O5 and a molecular weight of 674.68 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]-N-[(3R)-piperidin-3-yl]pyrazolo[3,4-b]pyridin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]-N-[(3R)-piperidin-3-yl]pyrazolo[3,4-b]pyridin-3-amine;2,2,2-trifluoroacetic acid
PubChem CID118623965
Molecular FormulaC35H33F3N6O5
Molecular Weight674.68 g/mol
Exact Mass674.25
IUPAC Name1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]-N-[(3R)-piperidin-3-yl]pyrazolo[3,4-b]pyridin-3-amine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCCNC3)c3c(Oc4ccc(-c5nc6cccc(C)c6o5)cc4)ccnc32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H32N6O3.C2HF3O2/c1-21-5-3-7-27-30(21)42-33(37-27)23-10-14-26(15-11-23)41-28-16-18-35-32-29(28)31(36-24-6-4-17-34-19-24)38-39(32)20-22-8-12-25(40-2)13-9-22;3-2(4,5)1(6)7/h3,5,7-16,18,24,34H,4,6,17,19-20H2,1-2H3,(H,36,38);(H,6,7)/t24-;/m1./s1
InChIKeyKSUQTIIJDOEKBB-GJFSDDNBSA-N
XLogP7.19
TPSA136.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.68
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid
CID 118638606
ethyl 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoate
CID 118638647
4-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118624570
acetyl chloride;1-[(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]ethanone;1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)-N-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-amine
CID 159312688
2-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-phenoxybenzamide
CID 118623901
4-[1-[(4-methoxyphenyl)methyl]-3-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid
CID 118623541
4-[1-[(4-methoxyphenyl)methyl]-3-(pyrrolidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-pyrimidin-4-ylbenzamide
CID 118623480
(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid
CID 118623301
tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
CID 118635892
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
4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 158274327
tert-butyl (3R)-3-[[4-[4-(hydroxymethyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
CID 118636006

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]-N-[(3R)-piperidin-3-yl]pyrazolo[3,4-b]pyridin-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]-N-[(3R)-piperidin-3-yl]pyrazolo[3,4-b]pyridin-3-amine;2,2,2-trifluoroacetic acid (CID 118623965) is 1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]-N-[(3R)-piperidin-3-yl]pyrazolo[3,4-b]pyridin-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]-N-[(3R)-piperidin-3-yl]pyrazolo[3,4-b]pyridin-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]-N-[(3R)-piperidin-3-yl]pyrazolo[3,4-b]pyridin-3-amine;2,2,2-trifluoroacetic acid is COc1ccc(Cn2nc(N[C@@H]3CCCNC3)c3c(Oc4ccc(-c5nc6cccc(C)c6o5)cc4)ccnc32)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]-N-[(3R)-piperidin-3-yl]pyrazolo[3,4-b]pyridin-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is KSUQTIIJDOEKBB-GJFSDDNBSA-N. The full InChI is InChI=1S/C33H32N6O3.C2HF3O2/c1-21-5-3-7-27-30(21)42-33(37-27)23-10-14-26(15-11-23)41-28-16-18-35-32-29(28)31(36-24-6-4-17-34-19-24)38-39(32)20-22-8-12-25(40-2)13-9-22;3-2(4,5)1(6)7/h3,5,7-16,18,24,34H,4,6,17,19-20H2,1-2H3,(H,36,38);(H,6,7)/t24-;/m1./s1.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]-N-[(3R)-piperidin-3-yl]pyrazolo[3,4-b]pyridin-3-amine;2,2,2-trifluoroacetic acid?
1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]-N-[(3R)-piperidin-3-yl]pyrazolo[3,4-b]pyridin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 674.68 g/mol, XLogP of 7.19, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]-N-[(3R)-piperidin-3-yl]pyrazolo[3,4-b]pyridin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118623965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).