tert-butyl (3S)-3-[[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamoylamino]pyrrolidine-1-carboxylate

C29H29ClN8O3 — CID 157038407

About tert-butyl (3S)-3-[[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamoylamino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamoylamino]pyrrolidine-1-carboxylate (PubChem CID 157038407) has the molecular formula C29H29ClN8O3 and a molecular weight of 573.06 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamoylamino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamoylamino]pyrrolidine-1-carboxylate
• PubChem CID: 157038407
• Molecular Formula: C29H29ClN8O3
• Molecular Weight: 573.06 g/mol
• Exact Mass: 572.21
• IUPAC Name: tert-butyl (3S)-3-[[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamoylamino]pyrrolidine-1-carboxylate
• SMILES: Cc1cc(-c2c(-c3cccc(C#N)c3)nn3ccc(NC(=O)N[C@H]4CCN(C(=O)OC(C)(C)C)C4)nc23)cc(Cl)n1
• InChI: InChI=1S/C29H29ClN8O3/c1-17-12-20(14-22(30)32-17)24-25(19-7-5-6-18(13-19)15-31)36-38-11-9-23(34-26(24)38)35-27(39)33-21-8-10-37(16-21)28(40)41-29(2,3)4/h5-7,9,11-14,21H,8,10,16H2,1-4H3,(H2,33,34,35,39)/t21-/m0/s1
• InChIKey: IWQCORGLJXFEEJ-NRFANRHFSA-N
• XLogP: 5.42
• TPSA: 137.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.06
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamoylamino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamoylamino]pyrrolidine-1-carboxylate (CID 157038407) is tert-butyl (3S)-3-[[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamoylamino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamoylamino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamoylamino]pyrrolidine-1-carboxylate is Cc1cc(-c2c(-c3cccc(C#N)c3)nn3ccc(NC(=O)N[C@H]4CCN(C(=O)OC(C)(C)C)C4)nc23)cc(Cl)n1.

What is the InChIKey of tert-butyl (3S)-3-[[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamoylamino]pyrrolidine-1-carboxylate?

The InChIKey is IWQCORGLJXFEEJ-NRFANRHFSA-N. The full InChI is InChI=1S/C29H29ClN8O3/c1-17-12-20(14-22(30)32-17)24-25(19-7-5-6-18(13-19)15-31)36-38-11-9-23(34-26(24)38)35-27(39)33-21-8-10-37(16-21)28(40)41-29(2,3)4/h5-7,9,11-14,21H,8,10,16H2,1-4H3,(H2,33,34,35,39)/t21-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamoylamino]pyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamoylamino]pyrrolidine-1-carboxylate has a molecular weight of 573.06 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamoylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 157038407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).