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

C23H29F2N5O4 — CID 156890546

About N-cyclopropyl-3-[(E)-3-[(2R)-2-(difluoromethyl)pyrrolidin-1-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-[(2R)-2-(difluoromethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 156890546) has the molecular formula C23H29F2N5O4 and a molecular weight of 477.51 g/mol. Its IUPAC name is N-cyclopropyl-3-[(E)-3-[(2R)-2-(difluoromethyl)pyrrolidin-1-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-[(2R)-2-(difluoromethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 156890546
• Molecular Formula: C23H29F2N5O4
• Molecular Weight: 477.51 g/mol
• Exact Mass: 477.22
• IUPAC Name: N-cyclopropyl-3-[(E)-3-[(2R)-2-(difluoromethyl)pyrrolidin-1-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)N1CCC[C@@H]1C(F)F
• InChI: InChI=1S/C23H29F2N5O4/c1-12(2)11-29-21-15(8-9-17(31)28-10-4-5-16(28)19(24)25)13(3)27-30(21)23(34)18(22(29)33)20(32)26-14-6-7-14/h8-9,12,14,16,19,33H,4-7,10-11H2,1-3H3,(H,26,32)/b9-8+/t16-/m1/s1
• InChIKey: YSELMVCIKYJDOM-ROJDOSBLSA-N
• XLogP: 2.33
• TPSA: 108.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• 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-[(2R)-2-(difluoromethyl)pyrrolidin-1-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-[(2R)-2-(difluoromethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 156890546) is N-cyclopropyl-3-[(E)-3-[(2R)-2-(difluoromethyl)pyrrolidin-1-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-[(2R)-2-(difluoromethyl)pyrrolidin-1-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-[(2R)-2-(difluoromethyl)pyrrolidin-1-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)N1CCC[C@@H]1C(F)F.

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

The InChIKey is YSELMVCIKYJDOM-ROJDOSBLSA-N. The full InChI is InChI=1S/C23H29F2N5O4/c1-12(2)11-29-21-15(8-9-17(31)28-10-4-5-16(28)19(24)25)13(3)27-30(21)23(34)18(22(29)33)20(32)26-14-6-7-14/h8-9,12,14,16,19,33H,4-7,10-11H2,1-3H3,(H,26,32)/b9-8+/t16-/m1/s1.

What are the key properties of N-cyclopropyl-3-[(E)-3-[(2R)-2-(difluoromethyl)pyrrolidin-1-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-[(2R)-2-(difluoromethyl)pyrrolidin-1-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 477.51 g/mol, XLogP of 2.33, 7 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-[(2R)-2-(difluoromethyl)pyrrolidin-1-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 156890546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).