N-cyclopropyl-3-[(E)-3-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-oxoprop-1-enyl]-5-hydroxy-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide

C22H25F2N5O4 — CID 156890481

About N-cyclopropyl-3-[(E)-3-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-oxoprop-1-enyl]-5-hydroxy-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide

N-cyclopropyl-3-[(E)-3-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-oxoprop-1-enyl]-5-hydroxy-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 156890481) has the molecular formula C22H25F2N5O4 and a molecular weight of 461.47 g/mol. Its IUPAC name is N-cyclopropyl-3-[(E)-3-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-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-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-oxoprop-1-enyl]-5-hydroxy-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 156890481
• Molecular Formula: C22H25F2N5O4
• Molecular Weight: 461.47 g/mol
• Exact Mass: 461.19
• IUPAC Name: N-cyclopropyl-3-[(E)-3-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-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)N3CC4C(C3)C4(F)F)c12
• InChI: InChI=1S/C22H25F2N5O4/c1-11(2)8-28-19-12(3-6-16(30)27-9-14-15(10-27)22(14,23)24)7-25-29(19)21(33)17(20(28)32)18(31)26-13-4-5-13/h3,6-7,11,13-15,32H,4-5,8-10H2,1-2H3,(H,26,31)/b6-3+
• InChIKey: RNKZXHSQROBPRF-ZZXKWVIFSA-N
• XLogP: 1.49
• TPSA: 108.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.47
LogP ≤ 5	1.49
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-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-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-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-oxoprop-1-enyl]-5-hydroxy-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 156890481) is N-cyclopropyl-3-[(E)-3-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-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-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-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-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-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)N3CC4C(C3)C4(F)F)c12.

What is the InChIKey of N-cyclopropyl-3-[(E)-3-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-oxoprop-1-enyl]-5-hydroxy-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is RNKZXHSQROBPRF-ZZXKWVIFSA-N. The full InChI is InChI=1S/C22H25F2N5O4/c1-11(2)8-28-19-12(3-6-16(30)27-9-14-15(10-27)22(14,23)24)7-25-29(19)21(33)17(20(28)32)18(31)26-13-4-5-13/h3,6-7,11,13-15,32H,4-5,8-10H2,1-2H3,(H,26,31)/b6-3+.

What are the key properties of N-cyclopropyl-3-[(E)-3-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-oxoprop-1-enyl]-5-hydroxy-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide?

N-cyclopropyl-3-[(E)-3-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-oxoprop-1-enyl]-5-hydroxy-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 461.47 g/mol, XLogP of 1.49, 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-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-oxoprop-1-enyl]-5-hydroxy-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 156890481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).