tert-butyl N-[(3R)-1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]pyrrolidin-3-yl]carbamate

C30H28F6N4O2 — CID 91098574

IUPACtert-butyl N-[(3R)-1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(c2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3c(F)cc(F)cc3F)cc2)C1
InChIInChI=1S/C30H28F6N4O2/c1-29(2,3)42-28(41)37-19-11-12-39(15-19)20-9-7-17(8-10-20)27-21-5-4-6-23(30(34,35)36)26(21)38-40(27)16-22-24(32)13-18(31)14-25(22)33/h4-10,13-14,19H,11-12,15-16H2,1-3H3,(H,37,41)/t19-/m1/s1
InChIKeyKJCMMIAPODVTEN-LJQANCHMSA-N
MW590.57 g/mol
LogP7.29
Rot. Bonds5

About tert-butyl N-[(3R)-1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]pyrrolidin-3-yl]carbamate (PubChem CID 91098574) has the molecular formula C30H28F6N4O2 and a molecular weight of 590.57 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]pyrrolidin-3-yl]carbamate
PubChem CID91098574
Molecular FormulaC30H28F6N4O2
Molecular Weight590.57 g/mol
Exact Mass590.21
IUPAC Nametert-butyl N-[(3R)-1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(c2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3c(F)cc(F)cc3F)cc2)C1
InChIInChI=1S/C30H28F6N4O2/c1-29(2,3)42-28(41)37-19-11-12-39(15-19)20-9-7-17(8-10-20)27-21-5-4-6-23(30(34,35)36)26(21)38-40(27)16-22-24(32)13-18(31)14-25(22)33/h4-10,13-14,19H,11-12,15-16H2,1-3H3,(H,37,41)/t19-/m1/s1
InChIKeyKJCMMIAPODVTEN-LJQANCHMSA-N
XLogP7.29
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.57
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 139296396
N-[(2-Fluorophenyl)methyl]-2-(3-phenyl-1H-indazol-1-YL)propanamide
CID 20877643
tert-butyl N-[1-[3-ethyl-6-(trifluoromethyl)indazol-1-yl]propan-2-yl]carbamate
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tert-butyl N-[1-(5,6-difluoro-3-methylindazol-1-yl)propan-2-yl]carbamate
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tert-butyl N-[1-(3-ethyl-6-fluoroindazol-1-yl)propan-2-yl]carbamate
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1h-Indazole-1-carboxylic acid,5-(aminomethyl)-3-(3-fluorophenyl)-,1,1-dimethylethyl ester
CID 22260694
1h-Indazole-1-carboxylic acid,5-(azidomethyl)-3-(3-fluorophenyl)-,1,1-dimethylethyl ester
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CID 22337677
1-[2-[4-[3-(4-Fluorophenyl)-5-(trifluoromethyl)indazol-1-yl]piperidin-1-yl]ethyl]imidazolidin-2-one
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tert-butyl N-[(2S)-1-(3-ethyl-6-fluoroindazol-1-yl)propan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]pyrrolidin-3-yl]carbamate (CID 91098574) is tert-butyl N-[(3R)-1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN(c2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3c(F)cc(F)cc3F)cc2)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]pyrrolidin-3-yl]carbamate?
The InChIKey is KJCMMIAPODVTEN-LJQANCHMSA-N. The full InChI is InChI=1S/C30H28F6N4O2/c1-29(2,3)42-28(41)37-19-11-12-39(15-19)20-9-7-17(8-10-20)27-21-5-4-6-23(30(34,35)36)26(21)38-40(27)16-22-24(32)13-18(31)14-25(22)33/h4-10,13-14,19H,11-12,15-16H2,1-3H3,(H,37,41)/t19-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]pyrrolidin-3-yl]carbamate has a molecular weight of 590.57 g/mol, XLogP of 7.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 91098574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).