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

C24H31F2N5O4 — CID 156890659

About N-cyclopropyl-3-[(E)-3-(4,4-difluoro-2-methylpiperidin-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-(4,4-difluoro-2-methylpiperidin-1-yl)-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 156890659) has the molecular formula C24H31F2N5O4 and a molecular weight of 491.54 g/mol. Its IUPAC name is N-cyclopropyl-3-[(E)-3-(4,4-difluoro-2-methylpiperidin-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-(4,4-difluoro-2-methylpiperidin-1-yl)-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 156890659
• Molecular Formula: C24H31F2N5O4
• Molecular Weight: 491.54 g/mol
• Exact Mass: 491.23
• IUPAC Name: N-cyclopropyl-3-[(E)-3-(4,4-difluoro-2-methylpiperidin-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(F)(F)CC1C
• InChI: InChI=1S/C24H31F2N5O4/c1-13(2)12-30-21-17(7-8-18(32)29-10-9-24(25,26)11-14(29)3)15(4)28-31(21)23(35)19(22(30)34)20(33)27-16-5-6-16/h7-8,13-14,16,34H,5-6,9-12H2,1-4H3,(H,27,33)/b8-7+
• InChIKey: QYMODUAXMNSNGA-BQYQJAHWSA-N
• XLogP: 2.72
• TPSA: 108.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.54
LogP ≤ 5	2.72
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-(4,4-difluoro-2-methylpiperidin-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-(4,4-difluoro-2-methylpiperidin-1-yl)-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 156890659) is N-cyclopropyl-3-[(E)-3-(4,4-difluoro-2-methylpiperidin-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-(4,4-difluoro-2-methylpiperidin-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-(4,4-difluoro-2-methylpiperidin-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(F)(F)CC1C.

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

The InChIKey is QYMODUAXMNSNGA-BQYQJAHWSA-N. The full InChI is InChI=1S/C24H31F2N5O4/c1-13(2)12-30-21-17(7-8-18(32)29-10-9-24(25,26)11-14(29)3)15(4)28-31(21)23(35)19(22(30)34)20(33)27-16-5-6-16/h7-8,13-14,16,34H,5-6,9-12H2,1-4H3,(H,27,33)/b8-7+.

What are the key properties of N-cyclopropyl-3-[(E)-3-(4,4-difluoro-2-methylpiperidin-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-(4,4-difluoro-2-methylpiperidin-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 491.54 g/mol, XLogP of 2.72, 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-(4,4-difluoro-2-methylpiperidin-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 156890659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).