N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-benzyl-5-pyridin-3-ylindazole-3-carboxamide

C26H27N5O2 — CID 70969181

IUPACN-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-benzyl-5-pyridin-3-ylindazole-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1nn(Cc2ccccc2)c2ccc(-c3cccnc3)cc12)C(N)=O
InChIInChI=1S/C26H27N5O2/c1-26(2,3)23(24(27)32)29-25(33)22-20-14-18(19-10-7-13-28-15-19)11-12-21(20)31(30-22)16-17-8-5-4-6-9-17/h4-15,23H,16H2,1-3H3,(H2,27,32)(H,29,33)
InChIKeyBWIPDEJTFOCOEM-UHFFFAOYSA-N
MW441.54 g/mol
LogP3.78
Rot. Bonds6

About N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-benzyl-5-pyridin-3-ylindazole-3-carboxamide

N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-benzyl-5-pyridin-3-ylindazole-3-carboxamide (PubChem CID 70969181) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-benzyl-5-pyridin-3-ylindazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-benzyl-5-pyridin-3-ylindazole-3-carboxamide
PubChem CID70969181
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC NameN-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-benzyl-5-pyridin-3-ylindazole-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1nn(Cc2ccccc2)c2ccc(-c3cccnc3)cc12)C(N)=O
InChIInChI=1S/C26H27N5O2/c1-26(2,3)23(24(27)32)29-25(33)22-20-14-18(19-10-7-13-28-15-19)11-12-21(20)31(30-22)16-17-8-5-4-6-9-17/h4-15,23H,16H2,1-3H3,(H2,27,32)(H,29,33)
InChIKeyBWIPDEJTFOCOEM-UHFFFAOYSA-N
XLogP3.78
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-benzyl-5-pyridin-3-ylindazole-3-carboxamide?
The IUPAC name of N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-benzyl-5-pyridin-3-ylindazole-3-carboxamide (CID 70969181) is N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-benzyl-5-pyridin-3-ylindazole-3-carboxamide.
What is the SMILES notation for N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-benzyl-5-pyridin-3-ylindazole-3-carboxamide?
The canonical SMILES for N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-benzyl-5-pyridin-3-ylindazole-3-carboxamide is CC(C)(C)C(NC(=O)c1nn(Cc2ccccc2)c2ccc(-c3cccnc3)cc12)C(N)=O.
What is the InChIKey of N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-benzyl-5-pyridin-3-ylindazole-3-carboxamide?
The InChIKey is BWIPDEJTFOCOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-26(2,3)23(24(27)32)29-25(33)22-20-14-18(19-10-7-13-28-15-19)11-12-21(20)31(30-22)16-17-8-5-4-6-9-17/h4-15,23H,16H2,1-3H3,(H2,27,32)(H,29,33).
What are the key properties of N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-benzyl-5-pyridin-3-ylindazole-3-carboxamide?
N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-benzyl-5-pyridin-3-ylindazole-3-carboxamide has a molecular weight of 441.54 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-benzyl-5-pyridin-3-ylindazole-3-carboxamide is sourced from PubChem (CID 70969181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).