(2R)-N-[(1R,3S)-3-[[5-fluoro-2-(1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methylpyrrolidine-1-carboxamide

C41H41FN8O — CID 140628477

About (2R)-N-[(1R,3S)-3-[[5-fluoro-2-(1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methylpyrrolidine-1-carboxamide

(2R)-N-[(1R,3S)-3-[[5-fluoro-2-(1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methylpyrrolidine-1-carboxamide (PubChem CID 140628477) has the molecular formula C41H41FN8O and a molecular weight of 680.83 g/mol. Its IUPAC name is (2R)-N-[(1R,3S)-3-[[5-fluoro-2-(1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methylpyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(1R,3S)-3-[[5-fluoro-2-(1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methylpyrrolidine-1-carboxamide
• PubChem CID: 140628477
• Molecular Formula: C41H41FN8O
• Molecular Weight: 680.83 g/mol
• Exact Mass: 680.34
• IUPAC Name: (2R)-N-[(1R,3S)-3-[[5-fluoro-2-(1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methylpyrrolidine-1-carboxamide
• SMILES: C[C@@H]1CCCN1C(=O)N[C@@H]1CCC[C@H](Nc2nc(-c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ncccc34)ncc2F)C1
• InChI: InChI=1S/C41H41FN8O/c1-28-14-13-25-49(28)40(51)46-33-22-11-21-32(26-33)45-37-35(42)27-44-38(47-37)36-34-23-12-24-43-39(34)50(48-36)41(29-15-5-2-6-16-29,30-17-7-3-8-18-30)31-19-9-4-10-20-31/h2-10,12,15-20,23-24,27-28,32-33H,11,13-14,21-22,25-26H2,1H3,(H,46,51)(H,44,45,47)/t28-,32+,33-/m1/s1
• InChIKey: KYHKKBXEYBEZEN-ZSUPJWAMSA-N
• XLogP: 7.78
• TPSA: 100.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.83
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R,3S)-3-[[5-fluoro-2-(1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methylpyrrolidine-1-carboxamide?

The IUPAC name of (2R)-N-[(1R,3S)-3-[[5-fluoro-2-(1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methylpyrrolidine-1-carboxamide (CID 140628477) is (2R)-N-[(1R,3S)-3-[[5-fluoro-2-(1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methylpyrrolidine-1-carboxamide.

What is the SMILES notation for (2R)-N-[(1R,3S)-3-[[5-fluoro-2-(1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methylpyrrolidine-1-carboxamide?

The canonical SMILES for (2R)-N-[(1R,3S)-3-[[5-fluoro-2-(1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methylpyrrolidine-1-carboxamide is C[C@@H]1CCCN1C(=O)N[C@@H]1CCC[C@H](Nc2nc(-c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ncccc34)ncc2F)C1.

What is the InChIKey of (2R)-N-[(1R,3S)-3-[[5-fluoro-2-(1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methylpyrrolidine-1-carboxamide?

The InChIKey is KYHKKBXEYBEZEN-ZSUPJWAMSA-N. The full InChI is InChI=1S/C41H41FN8O/c1-28-14-13-25-49(28)40(51)46-33-22-11-21-32(26-33)45-37-35(42)27-44-38(47-37)36-34-23-12-24-43-39(34)50(48-36)41(29-15-5-2-6-16-29,30-17-7-3-8-18-30)31-19-9-4-10-20-31/h2-10,12,15-20,23-24,27-28,32-33H,11,13-14,21-22,25-26H2,1H3,(H,46,51)(H,44,45,47)/t28-,32+,33-/m1/s1.

What are the key properties of (2R)-N-[(1R,3S)-3-[[5-fluoro-2-(1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methylpyrrolidine-1-carboxamide?

(2R)-N-[(1R,3S)-3-[[5-fluoro-2-(1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methylpyrrolidine-1-carboxamide has a molecular weight of 680.83 g/mol, XLogP of 7.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1R,3S)-3-[[5-fluoro-2-(1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 140628477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).