6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide

C28H27F3N8O3 — CID 166846365

About 6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide

6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide (PubChem CID 166846365) has the molecular formula C28H27F3N8O3 and a molecular weight of 580.57 g/mol. Its IUPAC name is 6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide
• PubChem CID: 166846365
• Molecular Formula: C28H27F3N8O3
• Molecular Weight: 580.57 g/mol
• Exact Mass: 580.22
• IUPAC Name: 6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide
• SMILES: O=C(Nc1ccc(N2CCN(C(=O)CO)CC2)cc1)c1nnc2cnc(N3C[C@@H](F)C[C@@H]3c3cc(F)ccc3F)cn12
• InChI: InChI=1S/C28H27F3N8O3/c29-17-1-6-22(31)21(11-17)23-12-18(30)14-38(23)25-15-39-24(13-32-25)34-35-27(39)28(42)33-19-2-4-20(5-3-19)36-7-9-37(10-8-36)26(41)16-40/h1-6,11,13,15,18,23,40H,7-10,12,14,16H2,(H,33,42)/t18-,23+/m0/s1
• InChIKey: JAQXHRRVMUWIPT-FDDCHVKYSA-N
• XLogP: 2.59
• TPSA: 119.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.57
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide?

The IUPAC name of 6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide (CID 166846365) is 6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide.

What is the SMILES notation for 6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide?

The canonical SMILES for 6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)CO)CC2)cc1)c1nnc2cnc(N3C[C@@H](F)C[C@@H]3c3cc(F)ccc3F)cn12.

What is the InChIKey of 6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide?

The InChIKey is JAQXHRRVMUWIPT-FDDCHVKYSA-N. The full InChI is InChI=1S/C28H27F3N8O3/c29-17-1-6-22(31)21(11-17)23-12-18(30)14-38(23)25-15-39-24(13-32-25)34-35-27(39)28(42)33-19-2-4-20(5-3-19)36-7-9-37(10-8-36)26(41)16-40/h1-6,11,13,15,18,23,40H,7-10,12,14,16H2,(H,33,42)/t18-,23+/m0/s1.

What are the key properties of 6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide?

6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide has a molecular weight of 580.57 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide is sourced from PubChem (CID 166846365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).