About methyl N-[3-[2-(2-azabicyclo[3.1.0]hexan-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-7-bromo-1H-indol-6-yl]carbamate
methyl N-[3-[2-(2-azabicyclo[3.1.0]hexan-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-7-bromo-1H-indol-6-yl]carbamate (PubChem CID 169428868) has the molecular formula C20H18BrF3N6O2
and a molecular weight of 511.30 g/mol. Its IUPAC name is methyl N-[3-[2-(2-azabicyclo[3.1.0]hexan-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-7-bromo-1H-indol-6-yl]carbamate.
Molecular Properties
| Compound Name | methyl N-[3-[2-(2-azabicyclo[3.1.0]hexan-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-7-bromo-1H-indol-6-yl]carbamate |
|---|
| PubChem CID | 169428868 |
|---|
| Molecular Formula | C20H18BrF3N6O2 |
|---|
| Molecular Weight | 511.30 g/mol |
|---|
| Exact Mass | 510.06 |
|---|
| IUPAC Name | methyl N-[3-[2-(2-azabicyclo[3.1.0]hexan-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-7-bromo-1H-indol-6-yl]carbamate |
|---|
| SMILES | COC(=O)Nc1ccc2c(-c3nc(NC4C5CCNC54)ncc3C(F)(F)F)c[nH]c2c1Br |
|---|
| InChI | InChI=1S/C20H18BrF3N6O2/c1-32-19(31)28-12-3-2-8-10(6-26-15(8)13(12)21)14-11(20(22,23)24)7-27-18(29-14)30-17-9-4-5-25-16(9)17/h2-3,6-7,9,16-17,25-26H,4-5H2,1H3,(H,28,31)(H,27,29,30) |
|---|
| InChIKey | QGFOWZJLCJLQEY-UHFFFAOYSA-N |
|---|
| XLogP | 4.36 |
|---|
| TPSA | 103.96 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 32 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 511.30 |
| LogP ≤ 5 | 4.36 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze methyl N-[3-[2-(2-azabicyclo[3.1.0]hexan-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-7-bromo-1H-indol-6-yl]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 methyl N-[3-[2-(2-azabicyclo[3.1.0]hexan-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-7-bromo-1H-indol-6-yl]carbamate?
The IUPAC name of methyl N-[3-[2-(2-azabicyclo[3.1.0]hexan-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-7-bromo-1H-indol-6-yl]carbamate (CID 169428868) is methyl N-[3-[2-(2-azabicyclo[3.1.0]hexan-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-7-bromo-1H-indol-6-yl]carbamate.
What is the SMILES notation for methyl N-[3-[2-(2-azabicyclo[3.1.0]hexan-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-7-bromo-1H-indol-6-yl]carbamate?
The canonical SMILES for methyl N-[3-[2-(2-azabicyclo[3.1.0]hexan-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-7-bromo-1H-indol-6-yl]carbamate is COC(=O)Nc1ccc2c(-c3nc(NC4C5CCNC54)ncc3C(F)(F)F)c[nH]c2c1Br.
What is the InChIKey of methyl N-[3-[2-(2-azabicyclo[3.1.0]hexan-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-7-bromo-1H-indol-6-yl]carbamate?
The InChIKey is QGFOWZJLCJLQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF3N6O2/c1-32-19(31)28-12-3-2-8-10(6-26-15(8)13(12)21)14-11(20(22,23)24)7-27-18(29-14)30-17-9-4-5-25-16(9)17/h2-3,6-7,9,16-17,25-26H,4-5H2,1H3,(H,28,31)(H,27,29,30).
What are the key properties of methyl N-[3-[2-(2-azabicyclo[3.1.0]hexan-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-7-bromo-1H-indol-6-yl]carbamate?
methyl N-[3-[2-(2-azabicyclo[3.1.0]hexan-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-7-bromo-1H-indol-6-yl]carbamate has a molecular weight of 511.30 g/mol, XLogP of 4.36, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[2-(2-azabicyclo[3.1.0]hexan-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-7-bromo-1H-indol-6-yl]carbamate is sourced from PubChem (CID 169428868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).