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

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 Name: 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
• Molecular Formula: C₄₁H₄₇FN₆O₄
• Molecular Weight: 706.86 g/mol
• Exact Mass: 706.36
• IUPAC Name: 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
• SMILES: 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
• InChI: 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
• InChIKey: DVDTVNDOFMKDTB-WJOKGBTCSA-N
• XLogP: 7.94
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.86
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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).

Sources

• PubChem CID 135210042 — identifiers, structure, computed properties (public domain)

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