tert-butyl N-[(1S,2S)-2-[[4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]carbamate

C22H23BrF3N5O2 — CID 139335829

IUPACtert-butyl N-[(1S,2S)-2-[[4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@@H]1Nc1ncc(C(F)(F)F)c(-c2c[nH]c3cc(Br)ccc23)n1
InChIInChI=1S/C22H23BrF3N5O2/c1-21(2,3)33-20(32)30-16-7-6-15(16)29-19-28-10-14(22(24,25)26)18(31-19)13-9-27-17-8-11(23)4-5-12(13)17/h4-5,8-10,15-16,27H,6-7H2,1-3H3,(H,30,32)(H,28,29,31)/t15-,16-/m0/s1
InChIKeyVLXZYTXMHVGEFL-HOTGVXAUSA-N
MW526.36 g/mol
LogP5.87
Rot. Bonds4

About tert-butyl N-[(1S,2S)-2-[[4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]carbamate

tert-butyl N-[(1S,2S)-2-[[4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]carbamate (PubChem CID 139335829) has the molecular formula C22H23BrF3N5O2 and a molecular weight of 526.36 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-2-[[4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-2-[[4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]carbamate
PubChem CID139335829
Molecular FormulaC22H23BrF3N5O2
Molecular Weight526.36 g/mol
Exact Mass525.10
IUPAC Nametert-butyl N-[(1S,2S)-2-[[4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@@H]1Nc1ncc(C(F)(F)F)c(-c2c[nH]c3cc(Br)ccc23)n1
InChIInChI=1S/C22H23BrF3N5O2/c1-21(2,3)33-20(32)30-16-7-6-15(16)29-19-28-10-14(22(24,25)26)18(31-19)13-9-27-17-8-11(23)4-5-12(13)17/h4-5,8-10,15-16,27H,6-7H2,1-3H3,(H,30,32)(H,28,29,31)/t15-,16-/m0/s1
InChIKeyVLXZYTXMHVGEFL-HOTGVXAUSA-N
XLogP5.87
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.36
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(1S,2S)-2-[[4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-2-[[4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-2-[[4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]carbamate (CID 139335829) is tert-butyl N-[(1S,2S)-2-[[4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-2-[[4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-2-[[4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC[C@@H]1Nc1ncc(C(F)(F)F)c(-c2c[nH]c3cc(Br)ccc23)n1.
What is the InChIKey of tert-butyl N-[(1S,2S)-2-[[4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]carbamate?
The InChIKey is VLXZYTXMHVGEFL-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H23BrF3N5O2/c1-21(2,3)33-20(32)30-16-7-6-15(16)29-19-28-10-14(22(24,25)26)18(31-19)13-9-27-17-8-11(23)4-5-12(13)17/h4-5,8-10,15-16,27H,6-7H2,1-3H3,(H,30,32)(H,28,29,31)/t15-,16-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-2-[[4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]carbamate?
tert-butyl N-[(1S,2S)-2-[[4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]carbamate has a molecular weight of 526.36 g/mol, XLogP of 5.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-2-[[4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]carbamate is sourced from PubChem (CID 139335829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).