tert-butyl 3-[3,5-difluoro-4-[3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylate

C31H36F5N5O3 — CID 139374296

IUPACtert-butyl 3-[3,5-difluoro-4-[3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2cc(F)c(C3c4ccc5c(cnn5C5CCCCO5)c4CCN3CC(F)(F)F)c(F)c2)C1
InChIInChI=1S/C31H36F5N5O3/c1-30(2,3)44-29(42)40-15-19(16-40)38-18-12-23(32)27(24(33)13-18)28-21-7-8-25-22(14-37-41(25)26-6-4-5-11-43-26)20(21)9-10-39(28)17-31(34,35)36/h7-8,12-14,19,26,28,38H,4-6,9-11,15-17H2,1-3H3
InChIKeyLDAOEIARENKQKQ-UHFFFAOYSA-N
MW621.65 g/mol
LogP6.55
Rot. Bonds5

About tert-butyl 3-[3,5-difluoro-4-[3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylate

tert-butyl 3-[3,5-difluoro-4-[3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylate (PubChem CID 139374296) has the molecular formula C31H36F5N5O3 and a molecular weight of 621.65 g/mol. Its IUPAC name is tert-butyl 3-[3,5-difluoro-4-[3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3,5-difluoro-4-[3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylate
PubChem CID139374296
Molecular FormulaC31H36F5N5O3
Molecular Weight621.65 g/mol
Exact Mass621.27
IUPAC Nametert-butyl 3-[3,5-difluoro-4-[3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2cc(F)c(C3c4ccc5c(cnn5C5CCCCO5)c4CCN3CC(F)(F)F)c(F)c2)C1
InChIInChI=1S/C31H36F5N5O3/c1-30(2,3)44-29(42)40-15-19(16-40)38-18-12-23(32)27(24(33)13-18)28-21-7-8-25-22(14-37-41(25)26-6-4-5-11-43-26)20(21)9-10-39(28)17-31(34,35)36/h7-8,12-14,19,26,28,38H,4-6,9-11,15-17H2,1-3H3
InChIKeyLDAOEIARENKQKQ-UHFFFAOYSA-N
XLogP6.55
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.65
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[3,5-difluoro-4-[3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylate with MolForge

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Related Compounds

(6S,8R)-6-(4-bromo-2,6-difluorophenyl)-7-(2,2-difluoropropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline
CID 162383678
6-(5-bromo-2-pyridinyl)-7-(2,2-difluoro-3-methoxypropyl)-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline
CID 139374356
tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]methyl]pyrrolidine-1-carboxylate
CID 154980153
tert-butyl 3-[3-chloro-5-fluoro-4-[5-methyl-1-(oxan-2-yl)indazol-4-yl]phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 167376489
tert-butyl 6-[6-chloro-1-(oxan-2-yl)indazol-4-yl]-6-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 154696835
tert-butyl 4-[8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-methylsulfonyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 167526322
tert-butyl 7-[7-methyl-4-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 170548477
tert-butyl 4-[5-amino-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate
CID 126486097
6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-3-methoxy-2-methylpropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline
CID 175740413
tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-5-yl]oxymethyl]azetidine-1-carboxylate
CID 162517315
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]benzoic acid
CID 63302717
tert-butyl 4-[8-[hydroxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]quinazolin-4-yl]piperazine-1-carboxylate
CID 139345949

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3,5-difluoro-4-[3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3,5-difluoro-4-[3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylate (CID 139374296) is tert-butyl 3-[3,5-difluoro-4-[3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3,5-difluoro-4-[3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3,5-difluoro-4-[3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Nc2cc(F)c(C3c4ccc5c(cnn5C5CCCCO5)c4CCN3CC(F)(F)F)c(F)c2)C1.
What is the InChIKey of tert-butyl 3-[3,5-difluoro-4-[3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylate?
The InChIKey is LDAOEIARENKQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F5N5O3/c1-30(2,3)44-29(42)40-15-19(16-40)38-18-12-23(32)27(24(33)13-18)28-21-7-8-25-22(14-37-41(25)26-6-4-5-11-43-26)20(21)9-10-39(28)17-31(34,35)36/h7-8,12-14,19,26,28,38H,4-6,9-11,15-17H2,1-3H3.
What are the key properties of tert-butyl 3-[3,5-difluoro-4-[3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylate?
tert-butyl 3-[3,5-difluoro-4-[3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylate has a molecular weight of 621.65 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3,5-difluoro-4-[3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylate is sourced from PubChem (CID 139374296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).