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

C₄₀H₄₅FN₆O₄ — CID 135210051

About Tert-butyl (3R)-3-[[4-[4-[(4-tert-butylbenzoyl)amino]-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]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 135210051) has the molecular formula C₄₀H₄₅FN₆O₄ and a molecular weight of 692.84 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-[4-[(4-tert-butylbenzoyl)amino]-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]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 135210051
• Molecular Formula: C₄₀H₄₅FN₆O₄
• Molecular Weight: 692.84 g/mol
• Exact Mass: 692.35
• IUPAC Name: tert-butyl (3R)-3-[[4-[4-[(4-tert-butylbenzoyl)amino]-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(NC(=O)c5ccc(C(C)(C)C)cc5)c(F)c4)ccnc32)cc1
• InChI: InChI=1S/C40H45FN6O4/c1-39(2,3)28-13-10-26(11-14-28)37(48)44-33-17-12-27(22-32(33)41)31-18-20-42-36-34(31)35(45-47(36)23-25-8-15-30(50-7)16-9-25)43-29-19-21-46(24-29)38(49)51-40(4,5)6/h8-18,20,22,29H,19,21,23-24H2,1-7H3,(H,43,45)(H,44,48)/t29-/m1/s1
• InChIKey: PDCHKJWXQIXZGC-GDLZYMKVSA-N
• XLogP: 8.27
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.84
LogP ≤ 5	8.27
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]-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]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate (CID 135210051) is tert-butyl (3R)-3-[[4-[4-[(4-tert-butylbenzoyl)amino]-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]-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]-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(NC(=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]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate?

The InChIKey is PDCHKJWXQIXZGC-GDLZYMKVSA-N. The full InChI is InChI=1S/C40H45FN6O4/c1-39(2,3)28-13-10-26(11-14-28)37(48)44-33-17-12-27(22-32(33)41)31-18-20-42-36-34(31)35(45-47(36)23-25-8-15-30(50-7)16-9-25)43-29-19-21-46(24-29)38(49)51-40(4,5)6/h8-18,20,22,29H,19,21,23-24H2,1-7H3,(H,43,45)(H,44,48)/t29-/m1/s1.

What are the key properties of Tert-butyl (3R)-3-[[4-[4-[(4-tert-butylbenzoyl)amino]-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]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 692.84 g/mol, XLogP of 8.27, 8 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]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 135210051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135210051 — identifiers, structure, computed properties (public domain)

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