tert-butyl 2-(2,6-dimethylphenyl)-3-(6-fluoro-7-methyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C28H31FN4O2 — CID 137353091

IUPACtert-butyl 2-(2,6-dimethylphenyl)-3-(6-fluoro-7-methyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCc1cccc(C)c1-n1nc2c(c1-c1cc(F)c(C)c3[nH]ccc13)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C28H31FN4O2/c1-16-8-7-9-17(2)25(16)33-26(20-14-22(29)18(3)24-19(20)10-12-30-24)21-15-32(13-11-23(21)31-33)27(34)35-28(4,5)6/h7-10,12,14,30H,11,13,15H2,1-6H3
InChIKeyVZSNBWQGCJDTAS-UHFFFAOYSA-N
MW474.58 g/mol
LogP6.38
Rot. Bonds2

About tert-butyl 2-(2,6-dimethylphenyl)-3-(6-fluoro-7-methyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 2-(2,6-dimethylphenyl)-3-(6-fluoro-7-methyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 137353091) has the molecular formula C28H31FN4O2 and a molecular weight of 474.58 g/mol. Its IUPAC name is tert-butyl 2-(2,6-dimethylphenyl)-3-(6-fluoro-7-methyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2,6-dimethylphenyl)-3-(6-fluoro-7-methyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID137353091
Molecular FormulaC28H31FN4O2
Molecular Weight474.58 g/mol
Exact Mass474.24
IUPAC Nametert-butyl 2-(2,6-dimethylphenyl)-3-(6-fluoro-7-methyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCc1cccc(C)c1-n1nc2c(c1-c1cc(F)c(C)c3[nH]ccc13)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C28H31FN4O2/c1-16-8-7-9-17(2)25(16)33-26(20-14-22(29)18(3)24-19(20)10-12-30-24)21-15-32(13-11-23(21)31-33)27(34)35-28(4,5)6/h7-10,12,14,30H,11,13,15H2,1-6H3
InChIKeyVZSNBWQGCJDTAS-UHFFFAOYSA-N
XLogP6.38
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,6-dimethylphenyl)-3-(6-fluoro-7-methyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-(2,6-dimethylphenyl)-3-(6-fluoro-7-methyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 137353091) is tert-butyl 2-(2,6-dimethylphenyl)-3-(6-fluoro-7-methyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(2,6-dimethylphenyl)-3-(6-fluoro-7-methyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-(2,6-dimethylphenyl)-3-(6-fluoro-7-methyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is Cc1cccc(C)c1-n1nc2c(c1-c1cc(F)c(C)c3[nH]ccc13)CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 2-(2,6-dimethylphenyl)-3-(6-fluoro-7-methyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is VZSNBWQGCJDTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O2/c1-16-8-7-9-17(2)25(16)33-26(20-14-22(29)18(3)24-19(20)10-12-30-24)21-15-32(13-11-23(21)31-33)27(34)35-28(4,5)6/h7-10,12,14,30H,11,13,15H2,1-6H3.
What are the key properties of tert-butyl 2-(2,6-dimethylphenyl)-3-(6-fluoro-7-methyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 2-(2,6-dimethylphenyl)-3-(6-fluoro-7-methyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 474.58 g/mol, XLogP of 6.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,6-dimethylphenyl)-3-(6-fluoro-7-methyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 137353091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).