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

C26H34F2N6O4 — CID 156890498

About N-cyclopropyl-3-[(E)-3-[4-(3,3-difluorocyclobutyl)piperazin-1-yl]-2-methyl-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]-2-methyl-3-oxoprop-1-enyl]-5-hydroxy-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 156890498) has the molecular formula C26H34F2N6O4 and a molecular weight of 532.59 g/mol. Its IUPAC name is N-cyclopropyl-3-[(E)-3-[4-(3,3-difluorocyclobutyl)piperazin-1-yl]-2-methyl-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]-2-methyl-3-oxoprop-1-enyl]-5-hydroxy-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 156890498
• Molecular Formula: C26H34F2N6O4
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.26
• IUPAC Name: N-cyclopropyl-3-[(E)-3-[4-(3,3-difluorocyclobutyl)piperazin-1-yl]-2-methyl-3-oxoprop-1-enyl]-5-hydroxy-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: C/C(=C\c1cnn2c(=O)c(C(=O)NC3CC3)c(O)n(CC(C)C)c12)C(=O)N1CCN(C2CC(F)(F)C2)CC1
• InChI: InChI=1S/C26H34F2N6O4/c1-15(2)14-33-22-17(13-29-34(22)25(38)20(24(33)37)21(35)30-18-4-5-18)10-16(3)23(36)32-8-6-31(7-9-32)19-11-26(27,28)12-19/h10,13,15,18-19,37H,4-9,11-12,14H2,1-3H3,(H,30,35)/b16-10+
• InChIKey: FJBFEDLEXJAMJY-MHWRWJLKSA-N
• XLogP: 2.10
• TPSA: 112.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	2.10
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]-2-methyl-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]-2-methyl-3-oxoprop-1-enyl]-5-hydroxy-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 156890498) is N-cyclopropyl-3-[(E)-3-[4-(3,3-difluorocyclobutyl)piperazin-1-yl]-2-methyl-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]-2-methyl-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]-2-methyl-3-oxoprop-1-enyl]-5-hydroxy-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide is C/C(=C\c1cnn2c(=O)c(C(=O)NC3CC3)c(O)n(CC(C)C)c12)C(=O)N1CCN(C2CC(F)(F)C2)CC1.

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

The InChIKey is FJBFEDLEXJAMJY-MHWRWJLKSA-N. The full InChI is InChI=1S/C26H34F2N6O4/c1-15(2)14-33-22-17(13-29-34(22)25(38)20(24(33)37)21(35)30-18-4-5-18)10-16(3)23(36)32-8-6-31(7-9-32)19-11-26(27,28)12-19/h10,13,15,18-19,37H,4-9,11-12,14H2,1-3H3,(H,30,35)/b16-10+.

What are the key properties of N-cyclopropyl-3-[(E)-3-[4-(3,3-difluorocyclobutyl)piperazin-1-yl]-2-methyl-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]-2-methyl-3-oxoprop-1-enyl]-5-hydroxy-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 532.59 g/mol, XLogP of 2.10, 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]-2-methyl-3-oxoprop-1-enyl]-5-hydroxy-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 156890498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).