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

C28H28N6O2 — CID 44572009

IUPACN-[6-[cyano(dimethylamino)methyl]-3-pyridinyl]-5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylbenzamide
SMILESCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1C(=O)Nc1ccc(C(C#N)N(C)C)nc1
InChIInChI=1S/C28H28N6O2/c1-18-9-10-21(32-26(35)19-7-6-8-20(13-19)28(2,3)17-30)14-23(18)27(36)33-22-11-12-24(31-16-22)25(15-29)34(4)5/h6-14,16,25H,1-5H3,(H,32,35)(H,33,36)
InChIKeyHHXLKBZSNQNADJ-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.82
Rot. Bonds7

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

N-[6-[cyano(dimethylamino)methyl]-3-pyridinyl]-5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylbenzamide (PubChem CID 44572009) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is N-[6-[cyano(dimethylamino)methyl]-3-pyridinyl]-5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylbenzamide.

Molecular Properties

Compound NameN-[6-[cyano(dimethylamino)methyl]-3-pyridinyl]-5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylbenzamide
PubChem CID44572009
Molecular FormulaC28H28N6O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC NameN-[6-[cyano(dimethylamino)methyl]-3-pyridinyl]-5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylbenzamide
SMILESCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1C(=O)Nc1ccc(C(C#N)N(C)C)nc1
InChIInChI=1S/C28H28N6O2/c1-18-9-10-21(32-26(35)19-7-6-8-20(13-19)28(2,3)17-30)14-23(18)27(36)33-22-11-12-24(31-16-22)25(15-29)34(4)5/h6-14,16,25H,1-5H3,(H,32,35)(H,33,36)
InChIKeyHHXLKBZSNQNADJ-UHFFFAOYSA-N
XLogP4.82
TPSA121.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[cyano(dimethylamino)methyl]-3-pyridinyl]-5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylbenzamide?
The IUPAC name of N-[6-[cyano(dimethylamino)methyl]-3-pyridinyl]-5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylbenzamide (CID 44572009) is N-[6-[cyano(dimethylamino)methyl]-3-pyridinyl]-5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylbenzamide.
What is the SMILES notation for N-[6-[cyano(dimethylamino)methyl]-3-pyridinyl]-5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylbenzamide?
The canonical SMILES for N-[6-[cyano(dimethylamino)methyl]-3-pyridinyl]-5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylbenzamide is Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1C(=O)Nc1ccc(C(C#N)N(C)C)nc1.
What is the InChIKey of N-[6-[cyano(dimethylamino)methyl]-3-pyridinyl]-5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylbenzamide?
The InChIKey is HHXLKBZSNQNADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2/c1-18-9-10-21(32-26(35)19-7-6-8-20(13-19)28(2,3)17-30)14-23(18)27(36)33-22-11-12-24(31-16-22)25(15-29)34(4)5/h6-14,16,25H,1-5H3,(H,32,35)(H,33,36).
What are the key properties of N-[6-[cyano(dimethylamino)methyl]-3-pyridinyl]-5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylbenzamide?
N-[6-[cyano(dimethylamino)methyl]-3-pyridinyl]-5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylbenzamide has a molecular weight of 480.57 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[cyano(dimethylamino)methyl]-3-pyridinyl]-5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylbenzamide is sourced from PubChem (CID 44572009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).