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

C23H29F2N5O4 — CID 156890553

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

N-cyclopropyl-3-[(E)-3-(3,3-difluoropyrrolidin-1-yl)-3-oxoprop-1-enyl]-4-(2,2-dimethylpropyl)-5-hydroxy-2-methyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 156890553) has the molecular formula C23H29F2N5O4 and a molecular weight of 477.51 g/mol. Its IUPAC name is N-cyclopropyl-3-[(E)-3-(3,3-difluoropyrrolidin-1-yl)-3-oxoprop-1-enyl]-4-(2,2-dimethylpropyl)-5-hydroxy-2-methyl-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]-4-(2,2-dimethylpropyl)-5-hydroxy-2-methyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 156890553
• Molecular Formula: C23H29F2N5O4
• Molecular Weight: 477.51 g/mol
• Exact Mass: 477.22
• IUPAC Name: N-cyclopropyl-3-[(E)-3-(3,3-difluoropyrrolidin-1-yl)-3-oxoprop-1-enyl]-4-(2,2-dimethylpropyl)-5-hydroxy-2-methyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: Cc1nn2c(=O)c(C(=O)NC3CC3)c(O)n(CC(C)(C)C)c2c1/C=C/C(=O)N1CCC(F)(F)C1
• InChI: InChI=1S/C23H29F2N5O4/c1-13-15(7-8-16(31)28-10-9-23(24,25)12-28)19-29(11-22(2,3)4)20(33)17(21(34)30(19)27-13)18(32)26-14-5-6-14/h7-8,14,33H,5-6,9-12H2,1-4H3,(H,26,32)/b8-7+
• InChIKey: BDFPDWNUSJLYAW-BQYQJAHWSA-N
• XLogP: 2.33
• TPSA: 108.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.51
LogP ≤ 5	2.33
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]-4-(2,2-dimethylpropyl)-5-hydroxy-2-methyl-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]-4-(2,2-dimethylpropyl)-5-hydroxy-2-methyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 156890553) is N-cyclopropyl-3-[(E)-3-(3,3-difluoropyrrolidin-1-yl)-3-oxoprop-1-enyl]-4-(2,2-dimethylpropyl)-5-hydroxy-2-methyl-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]-4-(2,2-dimethylpropyl)-5-hydroxy-2-methyl-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]-4-(2,2-dimethylpropyl)-5-hydroxy-2-methyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide is Cc1nn2c(=O)c(C(=O)NC3CC3)c(O)n(CC(C)(C)C)c2c1/C=C/C(=O)N1CCC(F)(F)C1.

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

The InChIKey is BDFPDWNUSJLYAW-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H29F2N5O4/c1-13-15(7-8-16(31)28-10-9-23(24,25)12-28)19-29(11-22(2,3)4)20(33)17(21(34)30(19)27-13)18(32)26-14-5-6-14/h7-8,14,33H,5-6,9-12H2,1-4H3,(H,26,32)/b8-7+.

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

N-cyclopropyl-3-[(E)-3-(3,3-difluoropyrrolidin-1-yl)-3-oxoprop-1-enyl]-4-(2,2-dimethylpropyl)-5-hydroxy-2-methyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 477.51 g/mol, XLogP of 2.33, 5 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]-4-(2,2-dimethylpropyl)-5-hydroxy-2-methyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 156890553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).