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

C30H28F6N4O2 — CID 86603009

IUPACtert-butyl N-[(3S)-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-/m0/s1
InChIKeyKJCMMIAPODVTEN-IBGZPJMESA-N
MW590.57 g/mol
LogP7.29
Rot. Bonds5

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

tert-butyl N-[(3S)-1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]pyrrolidin-3-yl]carbamate (PubChem CID 86603009) has the molecular formula C30H28F6N4O2 and a molecular weight of 590.57 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]pyrrolidin-3-yl]carbamate
PubChem CID86603009
Molecular FormulaC30H28F6N4O2
Molecular Weight590.57 g/mol
Exact Mass590.21
IUPAC Nametert-butyl N-[(3S)-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-/m0/s1
InChIKeyKJCMMIAPODVTEN-IBGZPJMESA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-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-[(3S)-1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]pyrrolidin-3-yl]carbamate (CID 86603009) is tert-butyl N-[(3S)-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-[(3S)-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-[(3S)-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-[(3S)-1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]pyrrolidin-3-yl]carbamate?
The InChIKey is KJCMMIAPODVTEN-IBGZPJMESA-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-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-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-[(3S)-1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 86603009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).