[3-[[4-[5-chloro-2-[(3S)-5,5-difluoropiperidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate

C28H25ClF5N5O5 — CID 174210435

About [3-[[4-[5-chloro-2-[(3S)-5,5-difluoropiperidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate

[3-[[4-[5-chloro-2-[(3S)-5,5-difluoropiperidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate (PubChem CID 174210435) has the molecular formula C28H25ClF5N5O5 and a molecular weight of 641.98 g/mol. Its IUPAC name is [3-[[4-[5-chloro-2-[(3S)-5,5-difluoropiperidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-[[4-[5-chloro-2-[(3S)-5,5-difluoropiperidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 174210435
• Molecular Formula: C28H25ClF5N5O5
• Molecular Weight: 641.98 g/mol
• Exact Mass: 641.15
• IUPAC Name: [3-[[4-[5-chloro-2-[(3S)-5,5-difluoropiperidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate
• SMILES: Cc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)C5C(C)(C)C5(OC(=O)C(F)(F)F)C4=O)cc23)c1O[C@@H]1CNCC(F)(F)C1
• InChI: InChI=1S/C28H25ClF5N5O5/c1-13-4-15(29)6-17(20(13)43-16-7-26(30,31)11-35-8-16)19-18-5-14(10-39(18)37-12-36-19)9-38-22(40)21-25(2,3)27(21,23(38)41)44-24(42)28(32,33)34/h4-6,10,12,16,21,35H,7-9,11H2,1-3H3/t16-,21?,27?/m0/s1
• InChIKey: HDYVGRBMYLTXPX-XQOPPPRMSA-N
• XLogP: 4.10
• TPSA: 115.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.98
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[5-chloro-2-[(3S)-5,5-difluoropiperidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [3-[[4-[5-chloro-2-[(3S)-5,5-difluoropiperidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate (CID 174210435) is [3-[[4-[5-chloro-2-[(3S)-5,5-difluoropiperidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [3-[[4-[5-chloro-2-[(3S)-5,5-difluoropiperidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [3-[[4-[5-chloro-2-[(3S)-5,5-difluoropiperidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate is Cc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)C5C(C)(C)C5(OC(=O)C(F)(F)F)C4=O)cc23)c1O[C@@H]1CNCC(F)(F)C1.

What is the InChIKey of [3-[[4-[5-chloro-2-[(3S)-5,5-difluoropiperidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate?

The InChIKey is HDYVGRBMYLTXPX-XQOPPPRMSA-N. The full InChI is InChI=1S/C28H25ClF5N5O5/c1-13-4-15(29)6-17(20(13)43-16-7-26(30,31)11-35-8-16)19-18-5-14(10-39(18)37-12-36-19)9-38-22(40)21-25(2,3)27(21,23(38)41)44-24(42)28(32,33)34/h4-6,10,12,16,21,35H,7-9,11H2,1-3H3/t16-,21?,27?/m0/s1.

What are the key properties of [3-[[4-[5-chloro-2-[(3S)-5,5-difluoropiperidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate?

[3-[[4-[5-chloro-2-[(3S)-5,5-difluoropiperidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 641.98 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-[5-chloro-2-[(3S)-5,5-difluoropiperidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 174210435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).