3-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N,1-dimethylpyrazole-5-carboxamide

C28H29BrF3N7O3 — CID 163383830

IUPAC3-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N,1-dimethylpyrazole-5-carboxamide
SMILESCNC(=O)c1cc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@H](C)C3)nn1C
InChIInChI=1S/C28H29BrF3N7O3/c1-14(2)8-17-12-34-39-22-13-37(26(41)16-6-7-20(29)19(10-16)28(30,31)32)15(3)9-18(22)27(42)38(25(17)39)23-11-21(24(40)33-4)36(5)35-23/h6-7,10-12,14-15H,8-9,13H2,1-5H3,(H,33,40)/t15-/m1/s1
InChIKeyRXHJOXRSJNDMHV-OAHLLOKOSA-N
MW648.48 g/mol
LogP4.15
Rot. Bonds5

About 3-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N,1-dimethylpyrazole-5-carboxamide

3-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N,1-dimethylpyrazole-5-carboxamide (PubChem CID 163383830) has the molecular formula C28H29BrF3N7O3 and a molecular weight of 648.48 g/mol. Its IUPAC name is 3-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N,1-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N,1-dimethylpyrazole-5-carboxamide
PubChem CID163383830
Molecular FormulaC28H29BrF3N7O3
Molecular Weight648.48 g/mol
Exact Mass647.15
IUPAC Name3-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N,1-dimethylpyrazole-5-carboxamide
SMILESCNC(=O)c1cc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@H](C)C3)nn1C
InChIInChI=1S/C28H29BrF3N7O3/c1-14(2)8-17-12-34-39-22-13-37(26(41)16-6-7-20(29)19(10-16)28(30,31)32)15(3)9-18(22)27(42)38(25(17)39)23-11-21(24(40)33-4)36(5)35-23/h6-7,10-12,14-15H,8-9,13H2,1-5H3,(H,33,40)/t15-/m1/s1
InChIKeyRXHJOXRSJNDMHV-OAHLLOKOSA-N
XLogP4.15
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.48
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N,1-dimethylpyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N,1-dimethylpyrazole-5-carboxamide?
The IUPAC name of 3-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N,1-dimethylpyrazole-5-carboxamide (CID 163383830) is 3-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N,1-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for 3-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N,1-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 3-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N,1-dimethylpyrazole-5-carboxamide is CNC(=O)c1cc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@H](C)C3)nn1C.
What is the InChIKey of 3-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N,1-dimethylpyrazole-5-carboxamide?
The InChIKey is RXHJOXRSJNDMHV-OAHLLOKOSA-N. The full InChI is InChI=1S/C28H29BrF3N7O3/c1-14(2)8-17-12-34-39-22-13-37(26(41)16-6-7-20(29)19(10-16)28(30,31)32)15(3)9-18(22)27(42)38(25(17)39)23-11-21(24(40)33-4)36(5)35-23/h6-7,10-12,14-15H,8-9,13H2,1-5H3,(H,33,40)/t15-/m1/s1.
What are the key properties of 3-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N,1-dimethylpyrazole-5-carboxamide?
3-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N,1-dimethylpyrazole-5-carboxamide has a molecular weight of 648.48 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N,1-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 163383830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).