[2-amino-5-[3-[2-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;tert-butyl N-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-[3-[2-(trifluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamate

C63H72F6N12O7Si — CID 161117637

IUPAC[2-amino-5-[3-[2-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;tert-butyl N-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-[3-[2-(trifluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamate
SMILESCN(C)C1CCN(C(=O)c2cc(-c3cnc4c(c3)c(-c3ccccc3OC(F)(F)F)nn4COCC[Si](C)(C)C)ccc2NC(=O)OC(C)(C)C)C1.CN(C)C1CCN(C(=O)c2cc(-c3cnc4n[nH]c(-c5ccccc5OC(F)(F)F)c4c3)ccc2N)C1
InChIInChI=1S/C37H47F3N6O5Si.C26H25F3N6O2/c1-36(2,3)51-35(48)42-30-14-13-24(19-28(30)34(47)45-16-15-26(22-45)44(4)5)25-20-29-32(27-11-9-10-12-31(27)50-37(38,39)40)43-46(33(29)41-21-25)23-49-17-18-52(6,7)8;1-34(2)17-9-10-35(14-17)25(36)19-11-15(7-8-21(19)30)16-12-20-23(32-33-24(20)31-13-16)18-5-3-4-6-22(18)37-26(27,28)29/h9-14,19-21,26H,15-18,22-23H2,1-8H3,(H,42,48);3-8,11-13,17H,9-10,14,30H2,1-2H3,(H,31,32,33)
InChIKeyUKNIOGFIERVXMO-UHFFFAOYSA-N
MW1251.42 g/mol
LogP12.65
Rot. Bonds16

About [2-amino-5-[3-[2-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;tert-butyl N-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-[3-[2-(trifluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamate

[2-amino-5-[3-[2-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;tert-butyl N-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-[3-[2-(trifluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamate (PubChem CID 161117637) has the molecular formula C63H72F6N12O7Si and a molecular weight of 1251.42 g/mol. Its IUPAC name is [2-amino-5-[3-[2-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;tert-butyl N-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-[3-[2-(trifluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamate.

Molecular Properties

Compound Name[2-amino-5-[3-[2-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;tert-butyl N-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-[3-[2-(trifluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamate
PubChem CID161117637
Molecular FormulaC63H72F6N12O7Si
Molecular Weight1251.42 g/mol
Exact Mass1250.53
IUPAC Name[2-amino-5-[3-[2-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;tert-butyl N-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-[3-[2-(trifluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamate
SMILESCN(C)C1CCN(C(=O)c2cc(-c3cnc4c(c3)c(-c3ccccc3OC(F)(F)F)nn4COCC[Si](C)(C)C)ccc2NC(=O)OC(C)(C)C)C1.CN(C)C1CCN(C(=O)c2cc(-c3cnc4n[nH]c(-c5ccccc5OC(F)(F)F)c4c3)ccc2N)C1
InChIInChI=1S/C37H47F3N6O5Si.C26H25F3N6O2/c1-36(2,3)51-35(48)42-30-14-13-24(19-28(30)34(47)45-16-15-26(22-45)44(4)5)25-20-29-32(27-11-9-10-12-31(27)50-37(38,39)40)43-46(33(29)41-21-25)23-49-17-18-52(6,7)8;1-34(2)17-9-10-35(14-17)25(36)19-11-15(7-8-21(19)30)16-12-20-23(32-33-24(20)31-13-16)18-5-3-4-6-22(18)37-26(27,28)29/h9-14,19-21,26H,15-18,22-23H2,1-8H3,(H,42,48);3-8,11-13,17H,9-10,14,30H2,1-2H3,(H,31,32,33)
InChIKeyUKNIOGFIERVXMO-UHFFFAOYSA-N
XLogP12.65
TPSA211.42 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001251.42
LogP ≤ 512.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [2-amino-5-[3-[2-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;tert-butyl N-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-[3-[2-(trifluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamate with MolForge

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Related Compounds

US11155557, Example 18
CID 135200182
2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide
CID 25143659
[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 25143660
{2-amino-3-fluoro-5-[3-(2-methoxy-phenyl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-phenyl}-(3-di-methylamino-pyrrolidin-1-yl)-methanone
CID 25143661
N-[4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-1H-indazole-5-carboxamide
CID 56591222
N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1H-indazole-5-carboxamide
CID 56591245
2-(4-diethylamino-cyclohexylamino)-3-fluoro-5-[3-(2-methoxy-phenyl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethyl-benzamide
CID 57975713
3-fluoro-5-[3-(2-methoxy-phenyl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethyl-2-(4-morpholin-4-yl-cyclohexylamino)-benzamide
CID 57975731
tert-butyl N-[1-[2,3-difluoro-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 57975735
3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethyl-2-[(1-methylpiperidin-3-yl)amino]benzamide
CID 57975739
3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethyl-2-[(1-methylpiperidin-4-yl)amino]benzamide
CID 57975753
3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethyl-2-(1-pyridin-3-ylethylamino)benzamide
CID 57975764

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-[3-[2-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;tert-butyl N-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-[3-[2-(trifluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamate?
The IUPAC name of [2-amino-5-[3-[2-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;tert-butyl N-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-[3-[2-(trifluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamate (CID 161117637) is [2-amino-5-[3-[2-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;tert-butyl N-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-[3-[2-(trifluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamate.
What is the SMILES notation for [2-amino-5-[3-[2-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;tert-butyl N-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-[3-[2-(trifluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamate?
The canonical SMILES for [2-amino-5-[3-[2-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;tert-butyl N-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-[3-[2-(trifluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamate is CN(C)C1CCN(C(=O)c2cc(-c3cnc4c(c3)c(-c3ccccc3OC(F)(F)F)nn4COCC[Si](C)(C)C)ccc2NC(=O)OC(C)(C)C)C1.CN(C)C1CCN(C(=O)c2cc(-c3cnc4n[nH]c(-c5ccccc5OC(F)(F)F)c4c3)ccc2N)C1.
What is the InChIKey of [2-amino-5-[3-[2-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;tert-butyl N-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-[3-[2-(trifluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamate?
The InChIKey is UKNIOGFIERVXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47F3N6O5Si.C26H25F3N6O2/c1-36(2,3)51-35(48)42-30-14-13-24(19-28(30)34(47)45-16-15-26(22-45)44(4)5)25-20-29-32(27-11-9-10-12-31(27)50-37(38,39)40)43-46(33(29)41-21-25)23-49-17-18-52(6,7)8;1-34(2)17-9-10-35(14-17)25(36)19-11-15(7-8-21(19)30)16-12-20-23(32-33-24(20)31-13-16)18-5-3-4-6-22(18)37-26(27,28)29/h9-14,19-21,26H,15-18,22-23H2,1-8H3,(H,42,48);3-8,11-13,17H,9-10,14,30H2,1-2H3,(H,31,32,33).
What are the key properties of [2-amino-5-[3-[2-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;tert-butyl N-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-[3-[2-(trifluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamate?
[2-amino-5-[3-[2-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;tert-butyl N-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-[3-[2-(trifluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamate has a molecular weight of 1251.42 g/mol, XLogP of 12.65, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-[3-[2-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;tert-butyl N-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-[3-[2-(trifluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamate is sourced from PubChem (CID 161117637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).