2-[[5-[6-[(6-cyano-5,7-dihydroborolo[3,4-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-3-yl]oxy]-N-(3,3-difluorocyclobutyl)-5-fluoro-N-propan-2-ylbenzamide

C31H31BF3N7O3 — CID 176923627

IUPAC2-[[5-[6-[(6-cyano-5,7-dihydroborolo[3,4-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-3-yl]oxy]-N-(3,3-difluorocyclobutyl)-5-fluoro-N-propan-2-ylbenzamide
SMILESCC(C)N(C(=O)c1cc(F)ccc1Oc1nncc(N2CC3(CC(Oc4ccnc5c4CB(C#N)C5)C3)C2)n1)C1CC(F)(F)C1
InChIInChI=1S/C31H31BF3N7O3/c1-18(2)42(20-8-31(34,35)9-20)28(43)22-7-19(33)3-4-25(22)45-29-39-27(14-38-40-29)41-15-30(16-41)10-21(11-30)44-26-5-6-37-24-13-32(17-36)12-23(24)26/h3-7,14,18,20-21H,8-13,15-16H2,1-2H3
InChIKeyOCHXYORBWVVNNK-UHFFFAOYSA-N
MW617.44 g/mol
LogP4.63
Rot. Bonds8

About 2-[[5-[6-[(6-cyano-5,7-dihydroborolo[3,4-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-3-yl]oxy]-N-(3,3-difluorocyclobutyl)-5-fluoro-N-propan-2-ylbenzamide

2-[[5-[6-[(6-cyano-5,7-dihydroborolo[3,4-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-3-yl]oxy]-N-(3,3-difluorocyclobutyl)-5-fluoro-N-propan-2-ylbenzamide (PubChem CID 176923627) has the molecular formula C31H31BF3N7O3 and a molecular weight of 617.44 g/mol. Its IUPAC name is 2-[[5-[6-[(6-cyano-5,7-dihydroborolo[3,4-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-3-yl]oxy]-N-(3,3-difluorocyclobutyl)-5-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-[[5-[6-[(6-cyano-5,7-dihydroborolo[3,4-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-3-yl]oxy]-N-(3,3-difluorocyclobutyl)-5-fluoro-N-propan-2-ylbenzamide
PubChem CID176923627
Molecular FormulaC31H31BF3N7O3
Molecular Weight617.44 g/mol
Exact Mass617.25
IUPAC Name2-[[5-[6-[(6-cyano-5,7-dihydroborolo[3,4-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-3-yl]oxy]-N-(3,3-difluorocyclobutyl)-5-fluoro-N-propan-2-ylbenzamide
SMILESCC(C)N(C(=O)c1cc(F)ccc1Oc1nncc(N2CC3(CC(Oc4ccnc5c4CB(C#N)C5)C3)C2)n1)C1CC(F)(F)C1
InChIInChI=1S/C31H31BF3N7O3/c1-18(2)42(20-8-31(34,35)9-20)28(43)22-7-19(33)3-4-25(22)45-29-39-27(14-38-40-29)41-15-30(16-41)10-21(11-30)44-26-5-6-37-24-13-32(17-36)12-23(24)26/h3-7,14,18,20-21H,8-13,15-16H2,1-2H3
InChIKeyOCHXYORBWVVNNK-UHFFFAOYSA-N
XLogP4.63
TPSA117.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.44
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[5-[6-[(6-cyano-5,7-dihydroborolo[3,4-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-3-yl]oxy]-N-(3,3-difluorocyclobutyl)-5-fluoro-N-propan-2-ylbenzamide with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[2-[3-[2-[2,2-difluoroethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 176923172
tert-butyl 4-[[2-[6-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 176923284
(1E)-2-[6-[(6-cyano-7,8-dihydro-5H-borinino[4,3-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-2-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenyl]imino-N-formylethanehydrazonoyl chloride
CID 176923407
2-[4-[6-[(6-cyano-7,8-dihydro-5H-borinino[4,3-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide
CID 176923178
N-(3,3-difluorocyclobutyl)-5-fluoro-N-propan-2-yl-2-[[5-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]-1,2,4-triazin-6-yl]oxy]benzamide
CID 176925417
CID 176925264
CID 176925264
ethane;N-ethyl-5-fluoro-N-propan-2-yl-2-[4-[6-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyridazin-3-yl]oxybenzamide
CID 176924252
5-fluoro-N-(oxetan-3-yl)-N-propan-2-yl-2-[4-[6-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzamide
CID 176923472
N-(3,3-difluorocyclobutyl)-2-[4-[6-[[5-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide
CID 176923079
N-(3,3-difluorocyclobutyl)-5-fluoro-2-[[5-[4-[[6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide
CID 176925137
ethane;N-ethyl-5-fluoro-N-propan-2-yl-2-[4-[6-[(6-propyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzamide
CID 176923874
tert-butyl 4-[[2-[3-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyridazin-4-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 176924322

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[6-[(6-cyano-5,7-dihydroborolo[3,4-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-3-yl]oxy]-N-(3,3-difluorocyclobutyl)-5-fluoro-N-propan-2-ylbenzamide?
The IUPAC name of 2-[[5-[6-[(6-cyano-5,7-dihydroborolo[3,4-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-3-yl]oxy]-N-(3,3-difluorocyclobutyl)-5-fluoro-N-propan-2-ylbenzamide (CID 176923627) is 2-[[5-[6-[(6-cyano-5,7-dihydroborolo[3,4-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-3-yl]oxy]-N-(3,3-difluorocyclobutyl)-5-fluoro-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-[[5-[6-[(6-cyano-5,7-dihydroborolo[3,4-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-3-yl]oxy]-N-(3,3-difluorocyclobutyl)-5-fluoro-N-propan-2-ylbenzamide?
The canonical SMILES for 2-[[5-[6-[(6-cyano-5,7-dihydroborolo[3,4-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-3-yl]oxy]-N-(3,3-difluorocyclobutyl)-5-fluoro-N-propan-2-ylbenzamide is CC(C)N(C(=O)c1cc(F)ccc1Oc1nncc(N2CC3(CC(Oc4ccnc5c4CB(C#N)C5)C3)C2)n1)C1CC(F)(F)C1.
What is the InChIKey of 2-[[5-[6-[(6-cyano-5,7-dihydroborolo[3,4-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-3-yl]oxy]-N-(3,3-difluorocyclobutyl)-5-fluoro-N-propan-2-ylbenzamide?
The InChIKey is OCHXYORBWVVNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31BF3N7O3/c1-18(2)42(20-8-31(34,35)9-20)28(43)22-7-19(33)3-4-25(22)45-29-39-27(14-38-40-29)41-15-30(16-41)10-21(11-30)44-26-5-6-37-24-13-32(17-36)12-23(24)26/h3-7,14,18,20-21H,8-13,15-16H2,1-2H3.
What are the key properties of 2-[[5-[6-[(6-cyano-5,7-dihydroborolo[3,4-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-3-yl]oxy]-N-(3,3-difluorocyclobutyl)-5-fluoro-N-propan-2-ylbenzamide?
2-[[5-[6-[(6-cyano-5,7-dihydroborolo[3,4-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-3-yl]oxy]-N-(3,3-difluorocyclobutyl)-5-fluoro-N-propan-2-ylbenzamide has a molecular weight of 617.44 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[6-[(6-cyano-5,7-dihydroborolo[3,4-b]pyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-3-yl]oxy]-N-(3,3-difluorocyclobutyl)-5-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 176923627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).