5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(6-methyl-3-pyridinyl)benzamide

C25H24N4O2 — CID 44571963

IUPAC5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(6-methyl-3-pyridinyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(NC(=O)c3cccc(C(C)(C)C#N)c3)ccc2C)cn1
InChIInChI=1S/C25H24N4O2/c1-16-8-10-20(13-22(16)24(31)29-21-11-9-17(2)27-14-21)28-23(30)18-6-5-7-19(12-18)25(3,4)15-26/h5-14H,1-4H3,(H,28,30)(H,29,31)
InChIKeySOHWAVKOCSABIS-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.00
Rot. Bonds5

About 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(6-methyl-3-pyridinyl)benzamide

5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(6-methyl-3-pyridinyl)benzamide (PubChem CID 44571963) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(6-methyl-3-pyridinyl)benzamide.

Molecular Properties

Compound Name5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(6-methyl-3-pyridinyl)benzamide
PubChem CID44571963
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(6-methyl-3-pyridinyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(NC(=O)c3cccc(C(C)(C)C#N)c3)ccc2C)cn1
InChIInChI=1S/C25H24N4O2/c1-16-8-10-20(13-22(16)24(31)29-21-11-9-17(2)27-14-21)28-23(30)18-6-5-7-19(12-18)25(3,4)15-26/h5-14H,1-4H3,(H,28,30)(H,29,31)
InChIKeySOHWAVKOCSABIS-UHFFFAOYSA-N
XLogP5.00
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(6-methyl-3-pyridinyl)benzamide?
The IUPAC name of 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(6-methyl-3-pyridinyl)benzamide (CID 44571963) is 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(6-methyl-3-pyridinyl)benzamide.
What is the SMILES notation for 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(6-methyl-3-pyridinyl)benzamide?
The canonical SMILES for 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(6-methyl-3-pyridinyl)benzamide is Cc1ccc(NC(=O)c2cc(NC(=O)c3cccc(C(C)(C)C#N)c3)ccc2C)cn1.
What is the InChIKey of 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(6-methyl-3-pyridinyl)benzamide?
The InChIKey is SOHWAVKOCSABIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-16-8-10-20(13-22(16)24(31)29-21-11-9-17(2)27-14-21)28-23(30)18-6-5-7-19(12-18)25(3,4)15-26/h5-14H,1-4H3,(H,28,30)(H,29,31).
What are the key properties of 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(6-methyl-3-pyridinyl)benzamide?
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(6-methyl-3-pyridinyl)benzamide has a molecular weight of 412.49 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(6-methyl-3-pyridinyl)benzamide is sourced from PubChem (CID 44571963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).