tert-butyl (3R)-3-[[4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate

C41H47FN6O4 — CID 135210042

IUPACtert-butyl (3R)-3-[[4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(-c4ccc(CNC(=O)c5ccc(C(C)(C)C)cc5)c(F)c4)ccnc32)cc1
InChIInChI=1S/C41H47FN6O4/c1-40(2,3)30-14-12-27(13-15-30)38(49)44-23-29-11-10-28(22-34(29)42)33-18-20-43-37-35(33)36(46-48(37)24-26-8-16-32(51-7)17-9-26)45-31-19-21-47(25-31)39(50)52-41(4,5)6/h8-18,20,22,31H,19,21,23-25H2,1-7H3,(H,44,49)(H,45,46)/t31-/m1/s1
InChIKeyDVDTVNDOFMKDTB-WJOKGBTCSA-N
MW706.86 g/mol
LogP7.94
Rot. Bonds9

About tert-butyl (3R)-3-[[4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 135210042) has the molecular formula C41H47FN6O4 and a molecular weight of 706.86 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate
PubChem CID135210042
Molecular FormulaC41H47FN6O4
Molecular Weight706.86 g/mol
Exact Mass706.36
IUPAC Nametert-butyl (3R)-3-[[4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(-c4ccc(CNC(=O)c5ccc(C(C)(C)C)cc5)c(F)c4)ccnc32)cc1
InChIInChI=1S/C41H47FN6O4/c1-40(2,3)30-14-12-27(13-15-30)38(49)44-23-29-11-10-28(22-34(29)42)33-18-20-43-37-35(33)36(46-48(37)24-26-8-16-32(51-7)17-9-26)45-31-19-21-47(25-31)39(50)52-41(4,5)6/h8-18,20,22,31H,19,21,23-25H2,1-7H3,(H,44,49)(H,45,46)/t31-/m1/s1
InChIKeyDVDTVNDOFMKDTB-WJOKGBTCSA-N
XLogP7.94
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.86
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate (CID 135210042) is tert-butyl (3R)-3-[[4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate is COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(-c4ccc(CNC(=O)c5ccc(C(C)(C)C)cc5)c(F)c4)ccnc32)cc1.
What is the InChIKey of tert-butyl (3R)-3-[[4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is DVDTVNDOFMKDTB-WJOKGBTCSA-N. The full InChI is InChI=1S/C41H47FN6O4/c1-40(2,3)30-14-12-27(13-15-30)38(49)44-23-29-11-10-28(22-34(29)42)33-18-20-43-37-35(33)36(46-48(37)24-26-8-16-32(51-7)17-9-26)45-31-19-21-47(25-31)39(50)52-41(4,5)6/h8-18,20,22,31H,19,21,23-25H2,1-7H3,(H,44,49)(H,45,46)/t31-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 706.86 g/mol, XLogP of 7.94, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 135210042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).