2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide

C30H34N6O — CID 134139398

IUPAC2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
SMILESCC1(C)CC(NC(=O)c2ccccc2Nc2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)CC(C)(C)N1
InChIInChI=1S/C30H34N6O/c1-29(2)18-22(19-30(3,4)36-29)33-28(37)24-10-5-6-11-25(24)32-21-12-14-23-26(34-35-27(23)17-21)15-13-20-9-7-8-16-31-20/h5-17,22,32,36H,18-19H2,1-4H3,(H,33,37)(H,34,35)/b15-13+
InChIKeyZQPLVWSROASLNH-FYWRMAATSA-N
MW494.64 g/mol
LogP5.91
Rot. Bonds6

About 2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide

2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide (PubChem CID 134139398) has the molecular formula C30H34N6O and a molecular weight of 494.64 g/mol. Its IUPAC name is 2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
PubChem CID134139398
Molecular FormulaC30H34N6O
Molecular Weight494.64 g/mol
Exact Mass494.28
IUPAC Name2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
SMILESCC1(C)CC(NC(=O)c2ccccc2Nc2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)CC(C)(C)N1
InChIInChI=1S/C30H34N6O/c1-29(2)18-22(19-30(3,4)36-29)33-28(37)24-10-5-6-11-25(24)32-21-12-14-23-26(34-35-27(23)17-21)15-13-20-9-7-8-16-31-20/h5-17,22,32,36H,18-19H2,1-4H3,(H,33,37)(H,34,35)/b15-13+
InChIKeyZQPLVWSROASLNH-FYWRMAATSA-N
XLogP5.91
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 55.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide?
The IUPAC name of 2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide (CID 134139398) is 2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide.
What is the SMILES notation for 2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide?
The canonical SMILES for 2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide is CC1(C)CC(NC(=O)c2ccccc2Nc2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)CC(C)(C)N1.
What is the InChIKey of 2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide?
The InChIKey is ZQPLVWSROASLNH-FYWRMAATSA-N. The full InChI is InChI=1S/C30H34N6O/c1-29(2)18-22(19-30(3,4)36-29)33-28(37)24-10-5-6-11-25(24)32-21-12-14-23-26(34-35-27(23)17-21)15-13-20-9-7-8-16-31-20/h5-17,22,32,36H,18-19H2,1-4H3,(H,33,37)(H,34,35)/b15-13+.
What are the key properties of 2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide?
2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide has a molecular weight of 494.64 g/mol, XLogP of 5.91, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide is sourced from PubChem (CID 134139398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).