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

C32H38F5N5O3 — CID 146517791

IUPACtert-butyl 3-[3,5-difluoro-4-[(6S,8R)-8-methyl-3-[(2S)-oxan-2-yl]-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylate
SMILESC[C@@H]1Cc2c(ccc3c2cnn3[C@@H]2CCCCO2)[C@@H](c2c(F)cc(NC3CN(C(=O)OC(C)(C)C)C3)cc2F)N1CC(F)(F)F
InChIInChI=1S/C32H38F5N5O3/c1-18-11-22-21(8-9-26-23(22)14-38-42(26)27-7-5-6-10-44-27)29(41(18)17-32(35,36)37)28-24(33)12-19(13-25(28)34)39-20-15-40(16-20)30(43)45-31(2,3)4/h8-9,12-14,18,20,27,29,39H,5-7,10-11,15-17H2,1-4H3/t18-,27+,29+/m1/s1
InChIKeySAHOIHAQBIIZIL-GBXPKZPQSA-N
MW635.68 g/mol
LogP6.94
Rot. Bonds5

About tert-butyl 3-[3,5-difluoro-4-[(6S,8R)-8-methyl-3-[(2S)-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-[(6S,8R)-8-methyl-3-[(2S)-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 146517791) has the molecular formula C32H38F5N5O3 and a molecular weight of 635.68 g/mol. Its IUPAC name is tert-butyl 3-[3,5-difluoro-4-[(6S,8R)-8-methyl-3-[(2S)-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-[(6S,8R)-8-methyl-3-[(2S)-oxan-2-yl]-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylate
PubChem CID146517791
Molecular FormulaC32H38F5N5O3
Molecular Weight635.68 g/mol
Exact Mass635.29
IUPAC Nametert-butyl 3-[3,5-difluoro-4-[(6S,8R)-8-methyl-3-[(2S)-oxan-2-yl]-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylate
SMILESC[C@@H]1Cc2c(ccc3c2cnn3[C@@H]2CCCCO2)[C@@H](c2c(F)cc(NC3CN(C(=O)OC(C)(C)C)C3)cc2F)N1CC(F)(F)F
InChIInChI=1S/C32H38F5N5O3/c1-18-11-22-21(8-9-26-23(22)14-38-42(26)27-7-5-6-10-44-27)29(41(18)17-32(35,36)37)28-24(33)12-19(13-25(28)34)39-20-15-40(16-20)30(43)45-31(2,3)4/h8-9,12-14,18,20,27,29,39H,5-7,10-11,15-17H2,1-4H3/t18-,27+,29+/m1/s1
InChIKeySAHOIHAQBIIZIL-GBXPKZPQSA-N
XLogP6.94
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.68
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[3,5-difluoro-4-[(6S,8R)-8-methyl-3-[(2S)-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3,5-difluoro-4-[(6S,8R)-8-methyl-3-[(2S)-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-[(6S,8R)-8-methyl-3-[(2S)-oxan-2-yl]-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylate (CID 146517791) is tert-butyl 3-[3,5-difluoro-4-[(6S,8R)-8-methyl-3-[(2S)-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-[(6S,8R)-8-methyl-3-[(2S)-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-[(6S,8R)-8-methyl-3-[(2S)-oxan-2-yl]-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylate is C[C@@H]1Cc2c(ccc3c2cnn3[C@@H]2CCCCO2)[C@@H](c2c(F)cc(NC3CN(C(=O)OC(C)(C)C)C3)cc2F)N1CC(F)(F)F.
What is the InChIKey of tert-butyl 3-[3,5-difluoro-4-[(6S,8R)-8-methyl-3-[(2S)-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 SAHOIHAQBIIZIL-GBXPKZPQSA-N. The full InChI is InChI=1S/C32H38F5N5O3/c1-18-11-22-21(8-9-26-23(22)14-38-42(26)27-7-5-6-10-44-27)29(41(18)17-32(35,36)37)28-24(33)12-19(13-25(28)34)39-20-15-40(16-20)30(43)45-31(2,3)4/h8-9,12-14,18,20,27,29,39H,5-7,10-11,15-17H2,1-4H3/t18-,27+,29+/m1/s1.
What are the key properties of tert-butyl 3-[3,5-difluoro-4-[(6S,8R)-8-methyl-3-[(2S)-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-[(6S,8R)-8-methyl-3-[(2S)-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 635.68 g/mol, XLogP of 6.94, 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-[(6S,8R)-8-methyl-3-[(2S)-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 146517791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).