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

C21H25F2N5O4 — CID 156890589

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

N-cyclopropyl-3-[(E)-3-(3,3-difluoropyrrolidin-1-yl)-3-oxoprop-1-enyl]-5-hydroxy-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 156890589) has the molecular formula C21H25F2N5O4 and a molecular weight of 449.46 g/mol. Its IUPAC name is N-cyclopropyl-3-[(E)-3-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-1-yl)-3-oxoprop-1-enyl]-5-hydroxy-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 156890589
• Molecular Formula: C21H25F2N5O4
• Molecular Weight: 449.46 g/mol
• Exact Mass: 449.19
• IUPAC Name: N-cyclopropyl-3-[(E)-3-(3,3-difluoropyrrolidin-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)N3CCC(F)(F)C3)c12
• InChI: InChI=1S/C21H25F2N5O4/c1-12(2)10-27-18-13(3-6-15(29)26-8-7-21(22,23)11-26)9-24-28(18)20(32)16(19(27)31)17(30)25-14-4-5-14/h3,6,9,12,14,31H,4-5,7-8,10-11H2,1-2H3,(H,25,30)/b6-3+
• InChIKey: PWYTXWQSHCNWDV-ZZXKWVIFSA-N
• XLogP: 1.63
• TPSA: 108.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.46
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-1-yl)-3-oxoprop-1-enyl]-5-hydroxy-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 156890589) is N-cyclopropyl-3-[(E)-3-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-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)N3CCC(F)(F)C3)c12.

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

The InChIKey is PWYTXWQSHCNWDV-ZZXKWVIFSA-N. The full InChI is InChI=1S/C21H25F2N5O4/c1-12(2)10-27-18-13(3-6-15(29)26-8-7-21(22,23)11-26)9-24-28(18)20(32)16(19(27)31)17(30)25-14-4-5-14/h3,6,9,12,14,31H,4-5,7-8,10-11H2,1-2H3,(H,25,30)/b6-3+.

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

N-cyclopropyl-3-[(E)-3-(3,3-difluoropyrrolidin-1-yl)-3-oxoprop-1-enyl]-5-hydroxy-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 449.46 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-3-[(E)-3-(3,3-difluoropyrrolidin-1-yl)-3-oxoprop-1-enyl]-5-hydroxy-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 156890589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).