N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]acetamide

C25H26F2N4O2 — CID 26303857

IUPACN-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]acetamide
SMILESCc1c(C#N)c(NC(=O)CN(C)Cc2ccc(OC(F)F)cc2)n(Cc2ccccc2)c1C
InChIInChI=1S/C25H26F2N4O2/c1-17-18(2)31(15-19-7-5-4-6-8-19)24(22(17)13-28)29-23(32)16-30(3)14-20-9-11-21(12-10-20)33-25(26)27/h4-12,25H,14-16H2,1-3H3,(H,29,32)
InChIKeyKJOTXOSVSYEGBB-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.70
Rot. Bonds9

About N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]acetamide

N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]acetamide (PubChem CID 26303857) has the molecular formula C25H26F2N4O2 and a molecular weight of 452.51 g/mol. Its IUPAC name is N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]acetamide.

Molecular Properties

Compound NameN-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]acetamide
PubChem CID26303857
Molecular FormulaC25H26F2N4O2
Molecular Weight452.51 g/mol
Exact Mass452.20
IUPAC NameN-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]acetamide
SMILESCc1c(C#N)c(NC(=O)CN(C)Cc2ccc(OC(F)F)cc2)n(Cc2ccccc2)c1C
InChIInChI=1S/C25H26F2N4O2/c1-17-18(2)31(15-19-7-5-4-6-8-19)24(22(17)13-28)29-23(32)16-30(3)14-20-9-11-21(12-10-20)33-25(26)27/h4-12,25H,14-16H2,1-3H3,(H,29,32)
InChIKeyKJOTXOSVSYEGBB-UHFFFAOYSA-N
XLogP4.70
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(N-methylanilino)acetamide
CID 9250327
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[cyclohexyl(methyl)amino]acetamide
CID 9275141
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135703503
2-benzylsulfanyl-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide
CID 9459463
2-anilino-N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)acetamide
CID 18286150
N-[4-(cyanomethyl)phenyl]-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]acetamide
CID 9042633
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(2-methylphenyl)sulfanylacetamide
CID 52727964
N-(2-bromophenyl)-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]acetamide
CID 9024086
2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-(3,5-dimethylphenyl)acetamide
CID 9023931
2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-naphthalen-2-ylacetamide
CID 9023955
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(2-methoxyanilino)acetamide
CID 9273951
2-[[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]acetyl]amino]-N-phenylbenzamide
CID 27218006

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]acetamide?
The IUPAC name of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]acetamide (CID 26303857) is N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]acetamide.
What is the SMILES notation for N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]acetamide?
The canonical SMILES for N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]acetamide is Cc1c(C#N)c(NC(=O)CN(C)Cc2ccc(OC(F)F)cc2)n(Cc2ccccc2)c1C.
What is the InChIKey of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]acetamide?
The InChIKey is KJOTXOSVSYEGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O2/c1-17-18(2)31(15-19-7-5-4-6-8-19)24(22(17)13-28)29-23(32)16-30(3)14-20-9-11-21(12-10-20)33-25(26)27/h4-12,25H,14-16H2,1-3H3,(H,29,32).
What are the key properties of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]acetamide?
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]acetamide has a molecular weight of 452.51 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]acetamide is sourced from PubChem (CID 26303857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).