tert-butyl 3-[6-(2-fluoro-6-methoxyphenyl)-2-methylindazol-3-yl]pyrrolidine-1-carboxylate

C24H28FN3O3 — CID 175056416

IUPACtert-butyl 3-[6-(2-fluoro-6-methoxyphenyl)-2-methylindazol-3-yl]pyrrolidine-1-carboxylate
SMILESCOc1cccc(F)c1-c1ccc2c(C3CCN(C(=O)OC(C)(C)C)C3)n(C)nc2c1
InChIInChI=1S/C24H28FN3O3/c1-24(2,3)31-23(29)28-12-11-16(14-28)22-17-10-9-15(13-19(17)26-27(22)4)21-18(25)7-6-8-20(21)30-5/h6-10,13,16H,11-12,14H2,1-5H3
InChIKeyHKPHCGKXOIQSRZ-UHFFFAOYSA-N
MW425.50 g/mol
LogP5.11
Rot. Bonds3

About tert-butyl 3-[6-(2-fluoro-6-methoxyphenyl)-2-methylindazol-3-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[6-(2-fluoro-6-methoxyphenyl)-2-methylindazol-3-yl]pyrrolidine-1-carboxylate (PubChem CID 175056416) has the molecular formula C24H28FN3O3 and a molecular weight of 425.50 g/mol. Its IUPAC name is tert-butyl 3-[6-(2-fluoro-6-methoxyphenyl)-2-methylindazol-3-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-(2-fluoro-6-methoxyphenyl)-2-methylindazol-3-yl]pyrrolidine-1-carboxylate
PubChem CID175056416
Molecular FormulaC24H28FN3O3
Molecular Weight425.50 g/mol
Exact Mass425.21
IUPAC Nametert-butyl 3-[6-(2-fluoro-6-methoxyphenyl)-2-methylindazol-3-yl]pyrrolidine-1-carboxylate
SMILESCOc1cccc(F)c1-c1ccc2c(C3CCN(C(=O)OC(C)(C)C)C3)n(C)nc2c1
InChIInChI=1S/C24H28FN3O3/c1-24(2,3)31-23(29)28-12-11-16(14-28)22-17-10-9-15(13-19(17)26-27(22)4)21-18(25)7-6-8-20(21)30-5/h6-10,13,16H,11-12,14H2,1-5H3
InChIKeyHKPHCGKXOIQSRZ-UHFFFAOYSA-N
XLogP5.11
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.50
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl 3-(3-fluoro-5-methyl-2-pyridinyl)pyrrolidine-1-carboxylate
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tert-butyl 3-(4-methoxy-3,5-dimethylphenyl)pyrrolidine-1-carboxylate
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tert-butyl 3-(5-methyl-2H-indazol-3-yl)pyrrolidine-1-carboxylate
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tert-butyl 3-(6-fluoro-3-pyridinyl)pyrrolidine-1-carboxylate
CID 146204566
tert-butyl 4-[6-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 174240967
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-(2-fluoro-6-methoxyphenyl)-2-methylindazol-3-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[6-(2-fluoro-6-methoxyphenyl)-2-methylindazol-3-yl]pyrrolidine-1-carboxylate (CID 175056416) is tert-butyl 3-[6-(2-fluoro-6-methoxyphenyl)-2-methylindazol-3-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-(2-fluoro-6-methoxyphenyl)-2-methylindazol-3-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[6-(2-fluoro-6-methoxyphenyl)-2-methylindazol-3-yl]pyrrolidine-1-carboxylate is COc1cccc(F)c1-c1ccc2c(C3CCN(C(=O)OC(C)(C)C)C3)n(C)nc2c1.
What is the InChIKey of tert-butyl 3-[6-(2-fluoro-6-methoxyphenyl)-2-methylindazol-3-yl]pyrrolidine-1-carboxylate?
The InChIKey is HKPHCGKXOIQSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3/c1-24(2,3)31-23(29)28-12-11-16(14-28)22-17-10-9-15(13-19(17)26-27(22)4)21-18(25)7-6-8-20(21)30-5/h6-10,13,16H,11-12,14H2,1-5H3.
What are the key properties of tert-butyl 3-[6-(2-fluoro-6-methoxyphenyl)-2-methylindazol-3-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[6-(2-fluoro-6-methoxyphenyl)-2-methylindazol-3-yl]pyrrolidine-1-carboxylate has a molecular weight of 425.50 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-(2-fluoro-6-methoxyphenyl)-2-methylindazol-3-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175056416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).