6-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]indazole-4-carboxamide

C25H30BrN5O3 — CID 77465864

IUPAC6-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]indazole-4-carboxamide
SMILESCC1=CC(C)=NC(=O)C1CNC(=O)c1cc(Br)cc2c1cnn2C1CCN(C(=O)C(C)(C)C)C1
InChIInChI=1S/C25H30BrN5O3/c1-14-8-15(2)29-23(33)19(14)11-27-22(32)18-9-16(26)10-21-20(18)12-28-31(21)17-6-7-30(13-17)24(34)25(3,4)5/h8-10,12,17,19H,6-7,11,13H2,1-5H3,(H,27,32)
InChIKeyCZKVUVQDGAKJJW-UHFFFAOYSA-N
MW528.45 g/mol
LogP3.91
Rot. Bonds4

About 6-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]indazole-4-carboxamide

6-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]indazole-4-carboxamide (PubChem CID 77465864) has the molecular formula C25H30BrN5O3 and a molecular weight of 528.45 g/mol. Its IUPAC name is 6-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]indazole-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]indazole-4-carboxamide
PubChem CID77465864
Molecular FormulaC25H30BrN5O3
Molecular Weight528.45 g/mol
Exact Mass527.15
IUPAC Name6-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]indazole-4-carboxamide
SMILESCC1=CC(C)=NC(=O)C1CNC(=O)c1cc(Br)cc2c1cnn2C1CCN(C(=O)C(C)(C)C)C1
InChIInChI=1S/C25H30BrN5O3/c1-14-8-15(2)29-23(33)19(14)11-27-22(32)18-9-16(26)10-21-20(18)12-28-31(21)17-6-7-30(13-17)24(34)25(3,4)5/h8-10,12,17,19H,6-7,11,13H2,1-5H3,(H,27,32)
InChIKeyCZKVUVQDGAKJJW-UHFFFAOYSA-N
XLogP3.91
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.45
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]indazole-4-carboxamide?
The IUPAC name of 6-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]indazole-4-carboxamide (CID 77465864) is 6-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]indazole-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]indazole-4-carboxamide?
The canonical SMILES for 6-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]indazole-4-carboxamide is CC1=CC(C)=NC(=O)C1CNC(=O)c1cc(Br)cc2c1cnn2C1CCN(C(=O)C(C)(C)C)C1.
What is the InChIKey of 6-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]indazole-4-carboxamide?
The InChIKey is CZKVUVQDGAKJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN5O3/c1-14-8-15(2)29-23(33)19(14)11-27-22(32)18-9-16(26)10-21-20(18)12-28-31(21)17-6-7-30(13-17)24(34)25(3,4)5/h8-10,12,17,19H,6-7,11,13H2,1-5H3,(H,27,32).
What are the key properties of 6-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]indazole-4-carboxamide?
6-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]indazole-4-carboxamide has a molecular weight of 528.45 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]indazole-4-carboxamide is sourced from PubChem (CID 77465864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).