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

C26H25N5O3 — CID 11532611

IUPACN-(6-acetamido-3-pyridinyl)-5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylbenzamide
SMILESCC(=O)Nc1ccc(NC(=O)c2cc(NC(=O)c3cccc(C(C)(C)C#N)c3)ccc2C)cn1
InChIInChI=1S/C26H25N5O3/c1-16-8-9-20(30-24(33)18-6-5-7-19(12-18)26(3,4)15-27)13-22(16)25(34)31-21-10-11-23(28-14-21)29-17(2)32/h5-14H,1-4H3,(H,30,33)(H,31,34)(H,28,29,32)
InChIKeyGQACUJGHBIEGSA-UHFFFAOYSA-N
MW455.52 g/mol
LogP4.65
Rot. Bonds6

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

N-(6-acetamido-3-pyridinyl)-5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylbenzamide (PubChem CID 11532611) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is N-(6-acetamido-3-pyridinyl)-5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylbenzamide.

Molecular Properties

Compound NameN-(6-acetamido-3-pyridinyl)-5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylbenzamide
PubChem CID11532611
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC NameN-(6-acetamido-3-pyridinyl)-5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylbenzamide
SMILESCC(=O)Nc1ccc(NC(=O)c2cc(NC(=O)c3cccc(C(C)(C)C#N)c3)ccc2C)cn1
InChIInChI=1S/C26H25N5O3/c1-16-8-9-20(30-24(33)18-6-5-7-19(12-18)26(3,4)15-27)13-22(16)25(34)31-21-10-11-23(28-14-21)29-17(2)32/h5-14H,1-4H3,(H,30,33)(H,31,34)(H,28,29,32)
InChIKeyGQACUJGHBIEGSA-UHFFFAOYSA-N
XLogP4.65
TPSA123.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6-acetamido-3-pyridinyl)-5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylbenzamide?
The IUPAC name of N-(6-acetamido-3-pyridinyl)-5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylbenzamide (CID 11532611) is N-(6-acetamido-3-pyridinyl)-5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylbenzamide.
What is the SMILES notation for N-(6-acetamido-3-pyridinyl)-5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylbenzamide?
The canonical SMILES for N-(6-acetamido-3-pyridinyl)-5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylbenzamide is CC(=O)Nc1ccc(NC(=O)c2cc(NC(=O)c3cccc(C(C)(C)C#N)c3)ccc2C)cn1.
What is the InChIKey of N-(6-acetamido-3-pyridinyl)-5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylbenzamide?
The InChIKey is GQACUJGHBIEGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-16-8-9-20(30-24(33)18-6-5-7-19(12-18)26(3,4)15-27)13-22(16)25(34)31-21-10-11-23(28-14-21)29-17(2)32/h5-14H,1-4H3,(H,30,33)(H,31,34)(H,28,29,32).
What are the key properties of N-(6-acetamido-3-pyridinyl)-5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylbenzamide?
N-(6-acetamido-3-pyridinyl)-5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylbenzamide has a molecular weight of 455.52 g/mol, XLogP of 4.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetamido-3-pyridinyl)-5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylbenzamide is sourced from PubChem (CID 11532611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).