tert-butyl N-[3-[[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl]-(4-fluorobenzoyl)amino]propyl]carbamate

C32H37ClFN5O4 — CID 68972542

About tert-butyl N-[3-[[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl]-(4-fluorobenzoyl)amino]propyl]carbamate

tert-butyl N-[3-[[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl]-(4-fluorobenzoyl)amino]propyl]carbamate (PubChem CID 68972542) has the molecular formula C32H37ClFN5O4 and a molecular weight of 610.13 g/mol. Its IUPAC name is tert-butyl N-[3-[[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl]-(4-fluorobenzoyl)amino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl]-(4-fluorobenzoyl)amino]propyl]carbamate
• PubChem CID: 68972542
• Molecular Formula: C32H37ClFN5O4
• Molecular Weight: 610.13 g/mol
• Exact Mass: 609.25
• IUPAC Name: tert-butyl N-[3-[[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl]-(4-fluorobenzoyl)amino]propyl]carbamate
• SMILES: CC[C@H](c1cc2c(Cl)c(C)nn2c(=O)n1Cc1ccccc1)N(CCCNC(=O)OC(C)(C)C)C(=O)c1ccc(F)cc1
• InChI: InChI=1S/C32H37ClFN5O4/c1-6-25(26-19-27-28(33)21(2)36-39(27)31(42)38(26)20-22-11-8-7-9-12-22)37(29(40)23-13-15-24(34)16-14-23)18-10-17-35-30(41)43-32(3,4)5/h7-9,11-16,19,25H,6,10,17-18,20H2,1-5H3,(H,35,41)/t25-/m1/s1
• InChIKey: KIBNOEYWNSFEKW-RUZDIDTESA-N
• XLogP: 6.15
• TPSA: 97.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.13
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl]-(4-fluorobenzoyl)amino]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl]-(4-fluorobenzoyl)amino]propyl]carbamate (CID 68972542) is tert-butyl N-[3-[[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl]-(4-fluorobenzoyl)amino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl]-(4-fluorobenzoyl)amino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl]-(4-fluorobenzoyl)amino]propyl]carbamate is CC[C@H](c1cc2c(Cl)c(C)nn2c(=O)n1Cc1ccccc1)N(CCCNC(=O)OC(C)(C)C)C(=O)c1ccc(F)cc1.

What is the InChIKey of tert-butyl N-[3-[[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl]-(4-fluorobenzoyl)amino]propyl]carbamate?

The InChIKey is KIBNOEYWNSFEKW-RUZDIDTESA-N. The full InChI is InChI=1S/C32H37ClFN5O4/c1-6-25(26-19-27-28(33)21(2)36-39(27)31(42)38(26)20-22-11-8-7-9-12-22)37(29(40)23-13-15-24(34)16-14-23)18-10-17-35-30(41)43-32(3,4)5/h7-9,11-16,19,25H,6,10,17-18,20H2,1-5H3,(H,35,41)/t25-/m1/s1.

What are the key properties of tert-butyl N-[3-[[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl]-(4-fluorobenzoyl)amino]propyl]carbamate?

tert-butyl N-[3-[[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl]-(4-fluorobenzoyl)amino]propyl]carbamate has a molecular weight of 610.13 g/mol, XLogP of 6.15, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl]-(4-fluorobenzoyl)amino]propyl]carbamate is sourced from PubChem (CID 68972542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).