N-cyclopropyl-3-[(E)-3-[4-(3,3-difluorocyclobutyl)piperazin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide

C25H32F2N6O4 — CID 156890485

About N-cyclopropyl-3-[(E)-3-[4-(3,3-difluorocyclobutyl)piperazin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide

N-cyclopropyl-3-[(E)-3-[4-(3,3-difluorocyclobutyl)piperazin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 156890485) has the molecular formula C25H32F2N6O4 and a molecular weight of 518.57 g/mol. Its IUPAC name is N-cyclopropyl-3-[(E)-3-[4-(3,3-difluorocyclobutyl)piperazin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-3-[(E)-3-[4-(3,3-difluorocyclobutyl)piperazin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 156890485
• Molecular Formula: C25H32F2N6O4
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.25
• IUPAC Name: N-cyclopropyl-3-[(E)-3-[4-(3,3-difluorocyclobutyl)piperazin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC(C)Cn1c(O)c(C(=O)NC2CC2)c(=O)n2ncc(/C=C/C(=O)N3CCN(C4CC(F)(F)C4)CC3)c12
• InChI: InChI=1S/C25H32F2N6O4/c1-15(2)14-32-22-16(13-28-33(22)24(37)20(23(32)36)21(35)29-17-4-5-17)3-6-19(34)31-9-7-30(8-10-31)18-11-25(26,27)12-18/h3,6,13,15,17-18,36H,4-5,7-12,14H2,1-2H3,(H,29,35)/b6-3+
• InChIKey: XFKAFDLGCXCLSL-ZZXKWVIFSA-N
• XLogP: 1.70
• TPSA: 112.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[(E)-3-[4-(3,3-difluorocyclobutyl)piperazin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of N-cyclopropyl-3-[(E)-3-[4-(3,3-difluorocyclobutyl)piperazin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 156890485) is N-cyclopropyl-3-[(E)-3-[4-(3,3-difluorocyclobutyl)piperazin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for N-cyclopropyl-3-[(E)-3-[4-(3,3-difluorocyclobutyl)piperazin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for N-cyclopropyl-3-[(E)-3-[4-(3,3-difluorocyclobutyl)piperazin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide is CC(C)Cn1c(O)c(C(=O)NC2CC2)c(=O)n2ncc(/C=C/C(=O)N3CCN(C4CC(F)(F)C4)CC3)c12.

What is the InChIKey of N-cyclopropyl-3-[(E)-3-[4-(3,3-difluorocyclobutyl)piperazin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is XFKAFDLGCXCLSL-ZZXKWVIFSA-N. The full InChI is InChI=1S/C25H32F2N6O4/c1-15(2)14-32-22-16(13-28-33(22)24(37)20(23(32)36)21(35)29-17-4-5-17)3-6-19(34)31-9-7-30(8-10-31)18-11-25(26,27)12-18/h3,6,13,15,17-18,36H,4-5,7-12,14H2,1-2H3,(H,29,35)/b6-3+.

What are the key properties of N-cyclopropyl-3-[(E)-3-[4-(3,3-difluorocyclobutyl)piperazin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide?

N-cyclopropyl-3-[(E)-3-[4-(3,3-difluorocyclobutyl)piperazin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 518.57 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-3-[(E)-3-[4-(3,3-difluorocyclobutyl)piperazin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 156890485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).