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

C22H27F2N5O4 — CID 156890503

About N-cyclopropyl-3-[(E)-3-[(3R,4R)-3,4-difluoropyrrolidin-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-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 156890503) has the molecular formula C22H27F2N5O4 and a molecular weight of 463.49 g/mol. Its IUPAC name is N-cyclopropyl-3-[(E)-3-[(3R,4R)-3,4-difluoropyrrolidin-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-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 156890503
• Molecular Formula: C22H27F2N5O4
• Molecular Weight: 463.49 g/mol
• Exact Mass: 463.20
• IUPAC Name: N-cyclopropyl-3-[(E)-3-[(3R,4R)-3,4-difluoropyrrolidin-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)N1C[C@@H](F)[C@H](F)C1
• InChI: InChI=1S/C22H27F2N5O4/c1-11(2)8-28-20-14(6-7-17(30)27-9-15(23)16(24)10-27)12(3)26-29(20)22(33)18(21(28)32)19(31)25-13-4-5-13/h6-7,11,13,15-16,32H,4-5,8-10H2,1-3H3,(H,25,31)/b7-6+/t15-,16-/m1/s1
• InChIKey: WEGBDDOWRGUORG-YCZSJOHXSA-N
• XLogP: 1.59
• 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	463.49
LogP ≤ 5	1.59
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-[(3R,4R)-3,4-difluoropyrrolidin-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-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 156890503) is N-cyclopropyl-3-[(E)-3-[(3R,4R)-3,4-difluoropyrrolidin-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-[(3R,4R)-3,4-difluoropyrrolidin-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-[(3R,4R)-3,4-difluoropyrrolidin-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)N1C[C@@H](F)[C@H](F)C1.

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

The InChIKey is WEGBDDOWRGUORG-YCZSJOHXSA-N. The full InChI is InChI=1S/C22H27F2N5O4/c1-11(2)8-28-20-14(6-7-17(30)27-9-15(23)16(24)10-27)12(3)26-29(20)22(33)18(21(28)32)19(31)25-13-4-5-13/h6-7,11,13,15-16,32H,4-5,8-10H2,1-3H3,(H,25,31)/b7-6+/t15-,16-/m1/s1.

What are the key properties of N-cyclopropyl-3-[(E)-3-[(3R,4R)-3,4-difluoropyrrolidin-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-[(3R,4R)-3,4-difluoropyrrolidin-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 463.49 g/mol, XLogP of 1.59, 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-[(3R,4R)-3,4-difluoropyrrolidin-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 156890503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).