[3-[[4-[5-chloro-3-methyl-2-(7-oxa-4-azaspiro[2.5]octan-6-ylmethyl)phenyl]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

C30H29ClF3N5O5 — CID 174207929

IUPAC[3-[[4-[5-chloro-3-methyl-2-(7-oxa-4-azaspiro[2.5]octan-6-ylmethyl)phenyl]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
SMILESCc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)C5C(C)(C)C5(OC(=O)C(F)(F)F)C4=O)cc23)c1CC1CNC2(CC2)CO1
InChIInChI=1S/C30H29ClF3N5O5/c1-15-6-17(31)8-20(19(15)9-18-10-36-28(4-5-28)13-43-18)22-21-7-16(12-39(21)37-14-35-22)11-38-24(40)23-27(2,3)29(23,25(38)41)44-26(42)30(32,33)34/h6-8,12,14,18,23,36H,4-5,9-11,13H2,1-3H3
InChIKeyDVZWLQYRXSKHBH-UHFFFAOYSA-N
MW632.04 g/mol
LogP3.79
Rot. Bonds6

About [3-[[4-[5-chloro-3-methyl-2-(7-oxa-4-azaspiro[2.5]octan-6-ylmethyl)phenyl]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-3-methyl-2-(7-oxa-4-azaspiro[2.5]octan-6-ylmethyl)phenyl]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 174207929) has the molecular formula C30H29ClF3N5O5 and a molecular weight of 632.04 g/mol. Its IUPAC name is [3-[[4-[5-chloro-3-methyl-2-(7-oxa-4-azaspiro[2.5]octan-6-ylmethyl)phenyl]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-3-methyl-2-(7-oxa-4-azaspiro[2.5]octan-6-ylmethyl)phenyl]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 CID174207929
Molecular FormulaC30H29ClF3N5O5
Molecular Weight632.04 g/mol
Exact Mass631.18
IUPAC Name[3-[[4-[5-chloro-3-methyl-2-(7-oxa-4-azaspiro[2.5]octan-6-ylmethyl)phenyl]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
SMILESCc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)C5C(C)(C)C5(OC(=O)C(F)(F)F)C4=O)cc23)c1CC1CNC2(CC2)CO1
InChIInChI=1S/C30H29ClF3N5O5/c1-15-6-17(31)8-20(19(15)9-18-10-36-28(4-5-28)13-43-18)22-21-7-16(12-39(21)37-14-35-22)11-38-24(40)23-27(2,3)29(23,25(38)41)44-26(42)30(32,33)34/h6-8,12,14,18,23,36H,4-5,9-11,13H2,1-3H3
InChIKeyDVZWLQYRXSKHBH-UHFFFAOYSA-N
XLogP3.79
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.04
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [3-[[4-[5-chloro-3-methyl-2-(7-oxa-4-azaspiro[2.5]octan-6-ylmethyl)phenyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-[5-chloro-3-methyl-2-(7-oxa-4-azaspiro[2.5]octan-6-ylmethyl)phenyl]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-3-methyl-2-(7-oxa-4-azaspiro[2.5]octan-6-ylmethyl)phenyl]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 174207929) is [3-[[4-[5-chloro-3-methyl-2-(7-oxa-4-azaspiro[2.5]octan-6-ylmethyl)phenyl]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-3-methyl-2-(7-oxa-4-azaspiro[2.5]octan-6-ylmethyl)phenyl]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-3-methyl-2-(7-oxa-4-azaspiro[2.5]octan-6-ylmethyl)phenyl]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)c1CC1CNC2(CC2)CO1.
What is the InChIKey of [3-[[4-[5-chloro-3-methyl-2-(7-oxa-4-azaspiro[2.5]octan-6-ylmethyl)phenyl]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 DVZWLQYRXSKHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF3N5O5/c1-15-6-17(31)8-20(19(15)9-18-10-36-28(4-5-28)13-43-18)22-21-7-16(12-39(21)37-14-35-22)11-38-24(40)23-27(2,3)29(23,25(38)41)44-26(42)30(32,33)34/h6-8,12,14,18,23,36H,4-5,9-11,13H2,1-3H3.
What are the key properties of [3-[[4-[5-chloro-3-methyl-2-(7-oxa-4-azaspiro[2.5]octan-6-ylmethyl)phenyl]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-3-methyl-2-(7-oxa-4-azaspiro[2.5]octan-6-ylmethyl)phenyl]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 632.04 g/mol, XLogP of 3.79, 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-3-methyl-2-(7-oxa-4-azaspiro[2.5]octan-6-ylmethyl)phenyl]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 174207929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).