tert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C29H28F5N5O6S — CID 130449715

IUPACtert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCCOc1cc(F)c(Cn2nc(-c3nc4c(c(OS(=O)(=O)C(F)(F)F)n3)CN(C(=O)OC(C)(C)C)CC4)c3ccccc32)c(F)c1
InChIInChI=1S/C29H28F5N5O6S/c1-5-43-16-12-20(30)18(21(31)13-16)15-39-23-9-7-6-8-17(23)24(37-39)25-35-22-10-11-38(27(40)44-28(2,3)4)14-19(22)26(36-25)45-46(41,42)29(32,33)34/h6-9,12-13H,5,10-11,14-15H2,1-4H3
InChIKeyTXUICVNZILEOSQ-UHFFFAOYSA-N
MW669.63 g/mol
LogP5.74
Rot. Bonds7

About tert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

tert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 130449715) has the molecular formula C29H28F5N5O6S and a molecular weight of 669.63 g/mol. Its IUPAC name is tert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID130449715
Molecular FormulaC29H28F5N5O6S
Molecular Weight669.63 g/mol
Exact Mass669.17
IUPAC Nametert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCCOc1cc(F)c(Cn2nc(-c3nc4c(c(OS(=O)(=O)C(F)(F)F)n3)CN(C(=O)OC(C)(C)C)CC4)c3ccccc32)c(F)c1
InChIInChI=1S/C29H28F5N5O6S/c1-5-43-16-12-20(30)18(21(31)13-16)15-39-23-9-7-6-8-17(23)24(37-39)25-35-22-10-11-38(27(40)44-28(2,3)4)14-19(22)26(36-25)45-46(41,42)29(32,33)34/h6-9,12-13H,5,10-11,14-15H2,1-4H3
InChIKeyTXUICVNZILEOSQ-UHFFFAOYSA-N
XLogP5.74
TPSA125.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.63
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-sulfanylpropan-2-yl 2-[1-[(2-fluoro-4,6-dimethylphenyl)methyl]indazol-3-yl]-4-iodooxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 130470121
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 137222536
tert-butyl 4-[4-amino-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]pyrimidin-5-yl]piperidine-1-carboxylate
CID 130449801
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 118962732
tert-butyl 2-methyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142062310
tert-butyl 8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 162458375
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-[(1E,3E,7E)-6-methyl-7-(trifluoromethyl)cycloocta-1,3,7-trien-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 145043273
tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21250582
4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-methylpyrimidin-4-yl]amino]pyridine-3-carboxamide
CID 118962701
1-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-2-pyridinyl]propan-2-one
CID 158548817
4-[[4-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methyl-3-azabicyclo[5.3.0]deca-1,3,5,6-tetraen-2-yl]amino]pyridine-3-carboxylic acid
CID 118972162
N-[[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]methyl]pyrazine-2-carboxamide
CID 140701618

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 130449715) is tert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is CCOc1cc(F)c(Cn2nc(-c3nc4c(c(OS(=O)(=O)C(F)(F)F)n3)CN(C(=O)OC(C)(C)C)CC4)c3ccccc32)c(F)c1.
What is the InChIKey of tert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is TXUICVNZILEOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F5N5O6S/c1-5-43-16-12-20(30)18(21(31)13-16)15-39-23-9-7-6-8-17(23)24(37-39)25-35-22-10-11-38(27(40)44-28(2,3)4)14-19(22)26(36-25)45-46(41,42)29(32,33)34/h6-9,12-13H,5,10-11,14-15H2,1-4H3.
What are the key properties of tert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
tert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 669.63 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 130449715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).