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

C29H33FN4O2 — CID 137353300

IUPACtert-butyl 2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3[nH]ccc13)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C29H33FN4O2/c1-6-18-9-8-10-19(7-2)26(18)34-27(21-11-12-23(30)25-20(21)13-15-31-25)22-17-33(16-14-24(22)32-34)28(35)36-29(3,4)5/h8-13,15,31H,6-7,14,16-17H2,1-5H3
InChIKeyXZTWIOLWWBDOFH-UHFFFAOYSA-N
MW488.61 g/mol
LogP6.58
Rot. Bonds4

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

tert-butyl 2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 137353300) has the molecular formula C29H33FN4O2 and a molecular weight of 488.61 g/mol. Its IUPAC name is tert-butyl 2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID137353300
Molecular FormulaC29H33FN4O2
Molecular Weight488.61 g/mol
Exact Mass488.26
IUPAC Nametert-butyl 2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3[nH]ccc13)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C29H33FN4O2/c1-6-18-9-8-10-19(7-2)26(18)34-27(21-11-12-23(30)25-20(21)13-15-31-25)22-17-33(16-14-24(22)32-34)28(35)36-29(3,4)5/h8-13,15,31H,6-7,14,16-17H2,1-5H3
InChIKeyXZTWIOLWWBDOFH-UHFFFAOYSA-N
XLogP6.58
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-(2,6-diethylphenyl)-3-(6-fluoro-7-methylperoxycarbonyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 169079687
tert-butyl 2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 138698551
tert-butyl 2-(2,6-diethylphenyl)-3-(dihydroxyamino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 155266873
5-[5-(1,1-difluoroethyl)-3-fluoro-2-pyridinyl]-2-(2-ethyl-6-methylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 142488458
tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;2-fluoro-5-(trifluoromethyl)pyridine;methane;hydrochloride
CID 158738343
[4-[5-(5-chloro-2-pyridinyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indol-7-yl]methanol
CID 170176649
[4-[2-(2,6-diethylphenyl)-5-(5-propan-2-ylpyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-1H-indol-7-yl]methanol
CID 150736580
2-(2,6-diethylphenyl)-3-(7-ethyl-6-fluoro-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 163908452
2-(2,6-diethylphenyl)-3-(7-methyl-1H-indol-4-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;ethane
CID 142488578
2-[2-[3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-5-yl]propan-2-ol
CID 137353323
(7-fluoro-1H-indol-4-yl) 2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 175751910
tert-butyl 3-(3-chloro-7-fluoro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate
CID 137352116

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 137353300) is tert-butyl 2-(2,6-diethylphenyl)-3-(7-fluoro-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-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3[nH]ccc13)CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is XZTWIOLWWBDOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O2/c1-6-18-9-8-10-19(7-2)26(18)34-27(21-11-12-23(30)25-20(21)13-15-31-25)22-17-33(16-14-24(22)32-34)28(35)36-29(3,4)5/h8-13,15,31H,6-7,14,16-17H2,1-5H3.
What are the key properties of tert-butyl 2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 488.61 g/mol, XLogP of 6.58, 4 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-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 137353300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).