2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-8-[2-(2,2-difluoroethoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C31H36BF5N4O4 — CID 178084400

IUPAC2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-8-[2-(2,2-difluoroethoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCC1(C)OB(c2ccc(COCC(F)F)c(N3CCC4(CC3)N=C(c3ccc(C(F)(F)F)nc3C3CC3)NC4=O)c2)OC1(C)C
InChIInChI=1S/C31H36BF5N4O4/c1-28(2)29(3,4)45-32(44-28)20-8-7-19(16-43-17-24(33)34)22(15-20)41-13-11-30(12-14-41)27(42)39-26(40-30)21-9-10-23(31(35,36)37)38-25(21)18-5-6-18/h7-10,15,18,24H,5-6,11-14,16-17H2,1-4H3,(H,39,40,42)
InChIKeyOTAQUWGHWZTDAY-UHFFFAOYSA-N
MW634.46 g/mol
LogP4.97
Rot. Bonds8

About 2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-8-[2-(2,2-difluoroethoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-8-[2-(2,2-difluoroethoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 178084400) has the molecular formula C31H36BF5N4O4 and a molecular weight of 634.46 g/mol. Its IUPAC name is 2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-8-[2-(2,2-difluoroethoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-8-[2-(2,2-difluoroethoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID178084400
Molecular FormulaC31H36BF5N4O4
Molecular Weight634.46 g/mol
Exact Mass634.27
IUPAC Name2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-8-[2-(2,2-difluoroethoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCC1(C)OB(c2ccc(COCC(F)F)c(N3CCC4(CC3)N=C(c3ccc(C(F)(F)F)nc3C3CC3)NC4=O)c2)OC1(C)C
InChIInChI=1S/C31H36BF5N4O4/c1-28(2)29(3,4)45-32(44-28)20-8-7-19(16-43-17-24(33)34)22(15-20)41-13-11-30(12-14-41)27(42)39-26(40-30)21-9-10-23(31(35,36)37)38-25(21)18-5-6-18/h7-10,15,18,24H,5-6,11-14,16-17H2,1-4H3,(H,39,40,42)
InChIKeyOTAQUWGHWZTDAY-UHFFFAOYSA-N
XLogP4.97
TPSA85.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.46
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-8-[2-(2,2-difluoroethoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-8-[2-(2,2-difluoroethoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-8-[2-(2,2-difluoroethoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 178084400) is 2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-8-[2-(2,2-difluoroethoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-8-[2-(2,2-difluoroethoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-8-[2-(2,2-difluoroethoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CC1(C)OB(c2ccc(COCC(F)F)c(N3CCC4(CC3)N=C(c3ccc(C(F)(F)F)nc3C3CC3)NC4=O)c2)OC1(C)C.
What is the InChIKey of 2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-8-[2-(2,2-difluoroethoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is OTAQUWGHWZTDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36BF5N4O4/c1-28(2)29(3,4)45-32(44-28)20-8-7-19(16-43-17-24(33)34)22(15-20)41-13-11-30(12-14-41)27(42)39-26(40-30)21-9-10-23(31(35,36)37)38-25(21)18-5-6-18/h7-10,15,18,24H,5-6,11-14,16-17H2,1-4H3,(H,39,40,42).
What are the key properties of 2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-8-[2-(2,2-difluoroethoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-8-[2-(2,2-difluoroethoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 634.46 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-8-[2-(2,2-difluoroethoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 178084400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).