5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(6-cyano-3-pyridinyl)-2-methylbenzamide

C25H21N5O2 — CID 44572010

IUPAC5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(6-cyano-3-pyridinyl)-2-methylbenzamide
SMILESCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1C(=O)Nc1ccc(C#N)nc1
InChIInChI=1S/C25H21N5O2/c1-16-7-8-19(12-22(16)24(32)30-21-10-9-20(13-26)28-14-21)29-23(31)17-5-4-6-18(11-17)25(2,3)15-27/h4-12,14H,1-3H3,(H,29,31)(H,30,32)
InChIKeyCTNATCXVPCOJIM-UHFFFAOYSA-N
MW423.48 g/mol
LogP4.57
Rot. Bonds5

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

5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(6-cyano-3-pyridinyl)-2-methylbenzamide (PubChem CID 44572010) has the molecular formula C25H21N5O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(6-cyano-3-pyridinyl)-2-methylbenzamide.

Molecular Properties

Compound Name5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(6-cyano-3-pyridinyl)-2-methylbenzamide
PubChem CID44572010
Molecular FormulaC25H21N5O2
Molecular Weight423.48 g/mol
Exact Mass423.17
IUPAC Name5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(6-cyano-3-pyridinyl)-2-methylbenzamide
SMILESCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1C(=O)Nc1ccc(C#N)nc1
InChIInChI=1S/C25H21N5O2/c1-16-7-8-19(12-22(16)24(32)30-21-10-9-20(13-26)28-14-21)29-23(31)17-5-4-6-18(11-17)25(2,3)15-27/h4-12,14H,1-3H3,(H,29,31)(H,30,32)
InChIKeyCTNATCXVPCOJIM-UHFFFAOYSA-N
XLogP4.57
TPSA118.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(6-cyano-3-pyridinyl)-2-methylbenzamide?
The IUPAC name of 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(6-cyano-3-pyridinyl)-2-methylbenzamide (CID 44572010) is 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(6-cyano-3-pyridinyl)-2-methylbenzamide.
What is the SMILES notation for 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(6-cyano-3-pyridinyl)-2-methylbenzamide?
The canonical SMILES for 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(6-cyano-3-pyridinyl)-2-methylbenzamide is Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1C(=O)Nc1ccc(C#N)nc1.
What is the InChIKey of 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(6-cyano-3-pyridinyl)-2-methylbenzamide?
The InChIKey is CTNATCXVPCOJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2/c1-16-7-8-19(12-22(16)24(32)30-21-10-9-20(13-26)28-14-21)29-23(31)17-5-4-6-18(11-17)25(2,3)15-27/h4-12,14H,1-3H3,(H,29,31)(H,30,32).
What are the key properties of 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(6-cyano-3-pyridinyl)-2-methylbenzamide?
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(6-cyano-3-pyridinyl)-2-methylbenzamide has a molecular weight of 423.48 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(6-cyano-3-pyridinyl)-2-methylbenzamide is sourced from PubChem (CID 44572010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).