N-cyclopropyl-5-hydroxy-3-[(E)-3-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-4-(oxan-4-ylmethyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide

C25H30F3N5O6 — CID 156890482

About N-cyclopropyl-5-hydroxy-3-[(E)-3-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-4-(oxan-4-ylmethyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide

N-cyclopropyl-5-hydroxy-3-[(E)-3-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-4-(oxan-4-ylmethyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 156890482) has the molecular formula C25H30F3N5O6 and a molecular weight of 553.54 g/mol. Its IUPAC name is N-cyclopropyl-5-hydroxy-3-[(E)-3-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-4-(oxan-4-ylmethyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-5-hydroxy-3-[(E)-3-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-4-(oxan-4-ylmethyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 156890482
• Molecular Formula: C25H30F3N5O6
• Molecular Weight: 553.54 g/mol
• Exact Mass: 553.21
• IUPAC Name: N-cyclopropyl-5-hydroxy-3-[(E)-3-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-4-(oxan-4-ylmethyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: O=C(NC1CC1)c1c(O)n(CC2CCOCC2)c2c(/C=C/C(=O)N3CCC(O)(C(F)(F)F)CC3)cnn2c1=O
• InChI: InChI=1S/C25H30F3N5O6/c26-25(27,28)24(38)7-9-31(10-8-24)18(34)4-1-16-13-29-33-21(16)32(14-15-5-11-39-12-6-15)22(36)19(23(33)37)20(35)30-17-2-3-17/h1,4,13,15,17,36,38H,2-3,5-12,14H2,(H,30,35)/b4-1+
• InChIKey: GZMHEWDPOZPYOD-DAFODLJHSA-N
• XLogP: 1.45
• TPSA: 138.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.54
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-hydroxy-3-[(E)-3-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-4-(oxan-4-ylmethyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of N-cyclopropyl-5-hydroxy-3-[(E)-3-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-4-(oxan-4-ylmethyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 156890482) is N-cyclopropyl-5-hydroxy-3-[(E)-3-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-4-(oxan-4-ylmethyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for N-cyclopropyl-5-hydroxy-3-[(E)-3-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-4-(oxan-4-ylmethyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for N-cyclopropyl-5-hydroxy-3-[(E)-3-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-4-(oxan-4-ylmethyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide is O=C(NC1CC1)c1c(O)n(CC2CCOCC2)c2c(/C=C/C(=O)N3CCC(O)(C(F)(F)F)CC3)cnn2c1=O.

What is the InChIKey of N-cyclopropyl-5-hydroxy-3-[(E)-3-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-4-(oxan-4-ylmethyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is GZMHEWDPOZPYOD-DAFODLJHSA-N. The full InChI is InChI=1S/C25H30F3N5O6/c26-25(27,28)24(38)7-9-31(10-8-24)18(34)4-1-16-13-29-33-21(16)32(14-15-5-11-39-12-6-15)22(36)19(23(33)37)20(35)30-17-2-3-17/h1,4,13,15,17,36,38H,2-3,5-12,14H2,(H,30,35)/b4-1+.

What are the key properties of N-cyclopropyl-5-hydroxy-3-[(E)-3-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-4-(oxan-4-ylmethyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide?

N-cyclopropyl-5-hydroxy-3-[(E)-3-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-4-(oxan-4-ylmethyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 553.54 g/mol, XLogP of 1.45, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-5-hydroxy-3-[(E)-3-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-4-(oxan-4-ylmethyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 156890482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).