N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide

C24H23FN4O — CID 35800746

IUPACN-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
SMILESCc1c(C#N)c(NC(=O)CN2CCc3ccccc3C2)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C24H23FN4O/c1-16-17(2)29(21-9-7-20(25)8-10-21)24(22(16)13-26)27-23(30)15-28-12-11-18-5-3-4-6-19(18)14-28/h3-10H,11-12,14-15H2,1-2H3,(H,27,30)
InChIKeyWIVORKHLAFNBQN-UHFFFAOYSA-N
MW402.47 g/mol
LogP4.10
Rot. Bonds4

About N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide

N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide (PubChem CID 35800746) has the molecular formula C24H23FN4O and a molecular weight of 402.47 g/mol. Its IUPAC name is N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide.

Molecular Properties

Compound NameN-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
PubChem CID35800746
Molecular FormulaC24H23FN4O
Molecular Weight402.47 g/mol
Exact Mass402.19
IUPAC NameN-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
SMILESCc1c(C#N)c(NC(=O)CN2CCc3ccccc3C2)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C24H23FN4O/c1-16-17(2)29(21-9-7-20(25)8-10-21)24(22(16)13-26)27-23(30)15-28-12-11-18-5-3-4-6-19(18)14-28/h3-10H,11-12,14-15H2,1-2H3,(H,27,30)
InChIKeyWIVORKHLAFNBQN-UHFFFAOYSA-N
XLogP4.10
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-2-[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 24585855
(3R)-2-[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 25336149
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 9248261
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 46679583
4-[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-N,N-diethylpiperazine-1-carboxamide
CID 37195487
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
CID 55845753
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(N-methylanilino)acetamide
CID 46687449
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[2-(4-fluorophenyl)morpholin-4-yl]acetamide
CID 46571446
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]acetamide
CID 25413973
2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 38215487
2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-cyclopropylacetamide
CID 35802212
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 17437206

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The IUPAC name of N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide (CID 35800746) is N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide.
What is the SMILES notation for N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The canonical SMILES for N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide is Cc1c(C#N)c(NC(=O)CN2CCc3ccccc3C2)n(-c2ccc(F)cc2)c1C.
What is the InChIKey of N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The InChIKey is WIVORKHLAFNBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O/c1-16-17(2)29(21-9-7-20(25)8-10-21)24(22(16)13-26)27-23(30)15-28-12-11-18-5-3-4-6-19(18)14-28/h3-10H,11-12,14-15H2,1-2H3,(H,27,30).
What are the key properties of N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide has a molecular weight of 402.47 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide is sourced from PubChem (CID 35800746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).