N-cyclopropyl-3-[(E)-3-(8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl)-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide

C25H31F2N5O4 — CID 156890454

About N-cyclopropyl-3-[(E)-3-(8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl)-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide

N-cyclopropyl-3-[(E)-3-(8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl)-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 156890454) has the molecular formula C25H31F2N5O4 and a molecular weight of 503.55 g/mol. Its IUPAC name is N-cyclopropyl-3-[(E)-3-(8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl)-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-3-[(E)-3-(8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl)-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 156890454
• Molecular Formula: C25H31F2N5O4
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.23
• IUPAC Name: N-cyclopropyl-3-[(E)-3-(8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl)-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: Cc1nn2c(=O)c(C(=O)NC3CC3)c(O)n(CC(C)C)c2c1/C=C/C(=O)N1CC2CCC(C1)C2(F)F
• InChI: InChI=1S/C25H31F2N5O4/c1-13(2)10-31-22-18(8-9-19(33)30-11-15-4-5-16(12-30)25(15,26)27)14(3)29-32(22)24(36)20(23(31)35)21(34)28-17-6-7-17/h8-9,13,15-17,35H,4-7,10-12H2,1-3H3,(H,28,34)/b9-8+
• InChIKey: HUMZDTYFHXAYAE-CMDGGOBGSA-N
• XLogP: 2.58
• TPSA: 108.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.55
LogP ≤ 5	2.58
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-(8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl)-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of N-cyclopropyl-3-[(E)-3-(8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl)-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 156890454) is N-cyclopropyl-3-[(E)-3-(8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl)-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for N-cyclopropyl-3-[(E)-3-(8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl)-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for N-cyclopropyl-3-[(E)-3-(8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl)-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide is Cc1nn2c(=O)c(C(=O)NC3CC3)c(O)n(CC(C)C)c2c1/C=C/C(=O)N1CC2CCC(C1)C2(F)F.

What is the InChIKey of N-cyclopropyl-3-[(E)-3-(8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl)-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is HUMZDTYFHXAYAE-CMDGGOBGSA-N. The full InChI is InChI=1S/C25H31F2N5O4/c1-13(2)10-31-22-18(8-9-19(33)30-11-15-4-5-16(12-30)25(15,26)27)14(3)29-32(22)24(36)20(23(31)35)21(34)28-17-6-7-17/h8-9,13,15-17,35H,4-7,10-12H2,1-3H3,(H,28,34)/b9-8+.

What are the key properties of N-cyclopropyl-3-[(E)-3-(8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl)-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide?

N-cyclopropyl-3-[(E)-3-(8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl)-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 503.55 g/mol, XLogP of 2.58, 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-(8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl)-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 156890454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).