(1-phenylmethoxycarbonylpyrrolidin-3-yl) 4-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate

C32H41ClN6O6 — CID 171798413

About (1-phenylmethoxycarbonylpyrrolidin-3-yl) 4-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate

(1-phenylmethoxycarbonylpyrrolidin-3-yl) 4-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate (PubChem CID 171798413) has the molecular formula C32H41ClN6O6 and a molecular weight of 641.17 g/mol. Its IUPAC name is (1-phenylmethoxycarbonylpyrrolidin-3-yl) 4-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (1-phenylmethoxycarbonylpyrrolidin-3-yl) 4-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 171798413
• Molecular Formula: C32H41ClN6O6
• Molecular Weight: 641.17 g/mol
• Exact Mass: 640.28
• IUPAC Name: (1-phenylmethoxycarbonylpyrrolidin-3-yl) 4-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
• SMILES: CC(C)c1cnn2c(N(C(=O)OC(C)(C)C)C3CCN(C(=O)OC4CCN(C(=O)OCc5ccccc5)C4)CC3)cc(Cl)nc12
• InChI: InChI=1S/C32H41ClN6O6/c1-21(2)25-18-34-39-27(17-26(33)35-28(25)39)38(31(42)45-32(3,4)5)23-11-14-36(15-12-23)30(41)44-24-13-16-37(19-24)29(40)43-20-22-9-7-6-8-10-22/h6-10,17-18,21,23-24H,11-16,19-20H2,1-5H3
• InChIKey: ALKDJVGDWRYAJY-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 118.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.17
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-phenylmethoxycarbonylpyrrolidin-3-yl) 4-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate?

The IUPAC name of (1-phenylmethoxycarbonylpyrrolidin-3-yl) 4-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate (CID 171798413) is (1-phenylmethoxycarbonylpyrrolidin-3-yl) 4-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for (1-phenylmethoxycarbonylpyrrolidin-3-yl) 4-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate?

The canonical SMILES for (1-phenylmethoxycarbonylpyrrolidin-3-yl) 4-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate is CC(C)c1cnn2c(N(C(=O)OC(C)(C)C)C3CCN(C(=O)OC4CCN(C(=O)OCc5ccccc5)C4)CC3)cc(Cl)nc12.

What is the InChIKey of (1-phenylmethoxycarbonylpyrrolidin-3-yl) 4-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate?

The InChIKey is ALKDJVGDWRYAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41ClN6O6/c1-21(2)25-18-34-39-27(17-26(33)35-28(25)39)38(31(42)45-32(3,4)5)23-11-14-36(15-12-23)30(41)44-24-13-16-37(19-24)29(40)43-20-22-9-7-6-8-10-22/h6-10,17-18,21,23-24H,11-16,19-20H2,1-5H3.

What are the key properties of (1-phenylmethoxycarbonylpyrrolidin-3-yl) 4-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate?

(1-phenylmethoxycarbonylpyrrolidin-3-yl) 4-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate has a molecular weight of 641.17 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1-phenylmethoxycarbonylpyrrolidin-3-yl) 4-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 171798413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).