N-[(1R,3S)-3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide

C40H38ClFN8O — CID 140628482

About N-[(1R,3S)-3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide

N-[(1R,3S)-3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide (PubChem CID 140628482) has the molecular formula C40H38ClFN8O and a molecular weight of 701.25 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,3S)-3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
• PubChem CID: 140628482
• Molecular Formula: C40H38ClFN8O
• Molecular Weight: 701.25 g/mol
• Exact Mass: 700.28
• IUPAC Name: N-[(1R,3S)-3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
• SMILES: O=C(N[C@@H]1CCC[C@H](Nc2nc(-c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ncc(Cl)cc34)ncc2F)C1)N1CCCC1
• InChI: InChI=1S/C40H38ClFN8O/c41-30-23-33-35(37-43-26-34(42)36(47-37)45-31-19-12-20-32(24-31)46-39(51)49-21-10-11-22-49)48-50(38(33)44-25-30)40(27-13-4-1-5-14-27,28-15-6-2-7-16-28)29-17-8-3-9-18-29/h1-9,13-18,23,25-26,31-32H,10-12,19-22,24H2,(H,46,51)(H,43,45,47)/t31-,32+/m0/s1
• InChIKey: RCQPFLYCJVYEED-AJQTZOPKSA-N
• XLogP: 8.05
• 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	701.25
LogP ≤ 5	8.05
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 N-[(1R,3S)-3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide?

The IUPAC name of N-[(1R,3S)-3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide (CID 140628482) is N-[(1R,3S)-3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide.

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

The canonical SMILES for N-[(1R,3S)-3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide is O=C(N[C@@H]1CCC[C@H](Nc2nc(-c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ncc(Cl)cc34)ncc2F)C1)N1CCCC1.

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

The InChIKey is RCQPFLYCJVYEED-AJQTZOPKSA-N. The full InChI is InChI=1S/C40H38ClFN8O/c41-30-23-33-35(37-43-26-34(42)36(47-37)45-31-19-12-20-32(24-31)46-39(51)49-21-10-11-22-49)48-50(38(33)44-25-30)40(27-13-4-1-5-14-27,28-15-6-2-7-16-28)29-17-8-3-9-18-29/h1-9,13-18,23,25-26,31-32H,10-12,19-22,24H2,(H,46,51)(H,43,45,47)/t31-,32+/m0/s1.

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

N-[(1R,3S)-3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide has a molecular weight of 701.25 g/mol, XLogP of 8.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3S)-3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 140628482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).