N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide

C22H27FN4O2 — CID 9248919

IUPACN-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide
SMILESCc1c(C#N)c(NC(=O)CN2C[C@@H](C)O[C@@H](C)C2)n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C22H27FN4O2/c1-14-10-26(11-15(2)29-14)13-21(28)25-22-20(9-24)16(3)17(4)27(22)12-18-5-7-19(23)8-6-18/h5-8,14-15H,10-13H2,1-4H3,(H,25,28)/t14-,15+
InChIKeyLKNNLFOEZDCZRX-GASCZTMLSA-N
MW398.48 g/mol
LogP3.21
Rot. Bonds5

About N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide

N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide (PubChem CID 9248919) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide.

Molecular Properties

Compound NameN-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide
PubChem CID9248919
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC NameN-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide
SMILESCc1c(C#N)c(NC(=O)CN2C[C@@H](C)O[C@@H](C)C2)n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C22H27FN4O2/c1-14-10-26(11-15(2)29-14)13-21(28)25-22-20(9-24)16(3)17(4)27(22)12-18-5-7-19(23)8-6-18/h5-8,14-15H,10-13H2,1-4H3,(H,25,28)/t14-,15+
InChIKeyLKNNLFOEZDCZRX-GASCZTMLSA-N
XLogP3.21
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 18093838
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 46679583
2-[4-[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 55432570
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(propan-2-ylamino)piperidin-1-yl]acetamide
CID 56542609
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2S)-2-methylpiperidin-1-yl]acetamide
CID 9460194
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 17437206
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 55682362
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetamide
CID 30626990
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 26299435
(2R)-4-[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 40798590
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-morpholin-4-ylacetamide
CID 9275787
2-benzylsulfanyl-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide
CID 9459463

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide?
The IUPAC name of N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide (CID 9248919) is N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide.
What is the SMILES notation for N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide?
The canonical SMILES for N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide is Cc1c(C#N)c(NC(=O)CN2C[C@@H](C)O[C@@H](C)C2)n(Cc2ccc(F)cc2)c1C.
What is the InChIKey of N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide?
The InChIKey is LKNNLFOEZDCZRX-GASCZTMLSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-14-10-26(11-15(2)29-14)13-21(28)25-22-20(9-24)16(3)17(4)27(22)12-18-5-7-19(23)8-6-18/h5-8,14-15H,10-13H2,1-4H3,(H,25,28)/t14-,15+.
What are the key properties of N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide?
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide has a molecular weight of 398.48 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide is sourced from PubChem (CID 9248919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).