tert-butyl N-[4-[(3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate

C32H34F3N9O4 — CID 123783116

IUPACtert-butyl N-[4-[(3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate
SMILESCN(CC=CC(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H34F3N9O4/c1-31(2,3)48-30(47)42(4)14-5-6-24(45)43-15-12-22(17-43)44-28-25(27(36)38-18-39-28)26(41-44)19-7-9-20(10-8-19)29(46)40-23-16-21(11-13-37-23)32(33,34)35/h5-11,13,16,18,22H,12,14-15,17H2,1-4H3,(H2,36,38,39)(H,37,40,46)/t22-/m1/s1
InChIKeyADWDMXGTJCGXPB-JOCHJYFZSA-N
MW665.68 g/mol
LogP4.94
Rot. Bonds7

About tert-butyl N-[4-[(3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate

tert-butyl N-[4-[(3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate (PubChem CID 123783116) has the molecular formula C32H34F3N9O4 and a molecular weight of 665.68 g/mol. Its IUPAC name is tert-butyl N-[4-[(3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate
PubChem CID123783116
Molecular FormulaC32H34F3N9O4
Molecular Weight665.68 g/mol
Exact Mass665.27
IUPAC Nametert-butyl N-[4-[(3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate
SMILESCN(CC=CC(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H34F3N9O4/c1-31(2,3)48-30(47)42(4)14-5-6-24(45)43-15-12-22(17-43)44-28-25(27(36)38-18-39-28)26(41-44)19-7-9-20(10-8-19)29(46)40-23-16-21(11-13-37-23)32(33,34)35/h5-11,13,16,18,22H,12,14-15,17H2,1-4H3,(H2,36,38,39)(H,37,40,46)/t22-/m1/s1
InChIKeyADWDMXGTJCGXPB-JOCHJYFZSA-N
XLogP4.94
TPSA161.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.68
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[(3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[(3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate (CID 123783116) is tert-butyl N-[4-[(3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[(3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[(3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate is CN(CC=CC(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[(3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate?
The InChIKey is ADWDMXGTJCGXPB-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H34F3N9O4/c1-31(2,3)48-30(47)42(4)14-5-6-24(45)43-15-12-22(17-43)44-28-25(27(36)38-18-39-28)26(41-44)19-7-9-20(10-8-19)29(46)40-23-16-21(11-13-37-23)32(33,34)35/h5-11,13,16,18,22H,12,14-15,17H2,1-4H3,(H2,36,38,39)(H,37,40,46)/t22-/m1/s1.
What are the key properties of tert-butyl N-[4-[(3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate?
tert-butyl N-[4-[(3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate has a molecular weight of 665.68 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate is sourced from PubChem (CID 123783116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).