tert-butyl 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;ethane

C29H33F3N8O3 — CID 144819460

IUPACtert-butyl 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC(n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C27H27F3N8O3.C2H6/c1-26(2,3)41-25(40)37-11-9-18(13-37)38-23-20(22(31)33-14-34-23)21(36-38)15-4-6-16(7-5-15)24(39)35-19-12-17(8-10-32-19)27(28,29)30;1-2/h4-8,10,12,14,18H,9,11,13H2,1-3H3,(H2,31,33,34)(H,32,35,39);1-2H3
InChIKeyPXOHPGPLKNYRPM-UHFFFAOYSA-N
MW598.63 g/mol
LogP5.95
Rot. Bonds4

About tert-butyl 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;ethane

tert-butyl 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;ethane (PubChem CID 144819460) has the molecular formula C29H33F3N8O3 and a molecular weight of 598.63 g/mol. Its IUPAC name is tert-butyl 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;ethane
PubChem CID144819460
Molecular FormulaC29H33F3N8O3
Molecular Weight598.63 g/mol
Exact Mass598.26
IUPAC Nametert-butyl 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC(n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C27H27F3N8O3.C2H6/c1-26(2,3)41-25(40)37-11-9-18(13-37)38-23-20(22(31)33-14-34-23)21(36-38)15-4-6-16(7-5-15)24(39)35-19-12-17(8-10-32-19)27(28,29)30;1-2/h4-8,10,12,14,18H,9,11,13H2,1-3H3,(H2,31,33,34)(H,32,35,39);1-2H3
InChIKeyPXOHPGPLKNYRPM-UHFFFAOYSA-N
XLogP5.95
TPSA141.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.63
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;ethane with MolForge

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Related Compounds

4-methyl-3-(1-methyl-6-(pyridin-3-yl)-1H-pyrazolo(3,4-d)pyrimidin-4-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16747388
N-cyclopropyl-4-(8-((tetrahydro-2H-pyran-4-yl)methylamino)-6-(1,1,1-trifluoro-2-methylpropan-2-ylamino)imidazo(1,2-b)pyridazin-3-yl)benzamide
CID 66603863
4-Ethyl-N-(3-((4-methylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)-3-(pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 71550931
example 13 [WO2015132799A2]
CID 118356682
B-Raf IN 1
CID 24884503
2-methyl-3-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)-4-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyrazole-3,4-dicarboxamide
CID 53469250
US10399985, Example 31
CID 118278223
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1-[(3R)-3-[4-amino-3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 165368930
(R)-N-(1-Benzyl-1H-pyrazol-4-yl)-9-methyl-6-oxo-6,7,8,9-tetrahydropyrido[3',2':4,5]pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 53230343
4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 77106459
7-[5-Methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;ethane (CID 144819460) is tert-butyl 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CCC(n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of tert-butyl 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;ethane?
The InChIKey is PXOHPGPLKNYRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8O3.C2H6/c1-26(2,3)41-25(40)37-11-9-18(13-37)38-23-20(22(31)33-14-34-23)21(36-38)15-4-6-16(7-5-15)24(39)35-19-12-17(8-10-32-19)27(28,29)30;1-2/h4-8,10,12,14,18H,9,11,13H2,1-3H3,(H2,31,33,34)(H,32,35,39);1-2H3.
What are the key properties of tert-butyl 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;ethane?
tert-butyl 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;ethane has a molecular weight of 598.63 g/mol, XLogP of 5.95, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;ethane is sourced from PubChem (CID 144819460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).