[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate

C23H27FN4O5S — CID 16605361

IUPAC[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate
SMILESCc1c(C#N)c(NC(=O)COC(=O)C2CCN(S(C)(=O)=O)CC2)n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C23H27FN4O5S/c1-15-16(2)28(13-17-4-6-19(24)7-5-17)22(20(15)12-25)26-21(29)14-33-23(30)18-8-10-27(11-9-18)34(3,31)32/h4-7,18H,8-11,13-14H2,1-3H3,(H,26,29)
InChIKeyCPFJYQCIDBJIBA-UHFFFAOYSA-N
MW490.56 g/mol
LogP2.32
Rot. Bonds7

About [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate

[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate (PubChem CID 16605361) has the molecular formula C23H27FN4O5S and a molecular weight of 490.56 g/mol. Its IUPAC name is [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate
PubChem CID16605361
Molecular FormulaC23H27FN4O5S
Molecular Weight490.56 g/mol
Exact Mass490.17
IUPAC Name[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate
SMILESCc1c(C#N)c(NC(=O)COC(=O)C2CCN(S(C)(=O)=O)CC2)n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C23H27FN4O5S/c1-15-16(2)28(13-17-4-6-19(24)7-5-17)22(20(15)12-25)26-21(29)14-33-23(30)18-8-10-27(11-9-18)34(3,31)32/h4-7,18H,8-11,13-14H2,1-3H3,(H,26,29)
InChIKeyCPFJYQCIDBJIBA-UHFFFAOYSA-N
XLogP2.32
TPSA121.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 27011810
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2S)-2-methylpiperidin-1-yl]acetamide
CID 9460194
[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16571164
2-[4-[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 55432570
[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] cyclopropanecarboxylate
CID 40757153
[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 24520888
[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 46647005
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(propan-2-ylamino)piperidin-1-yl]acetamide
CID 56542609
[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 24520895
[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate
CID 16571470
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide
CID 9248919
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 18093838

Frequently Asked Questions

What is the IUPAC name of [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate (CID 16605361) is [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate is Cc1c(C#N)c(NC(=O)COC(=O)C2CCN(S(C)(=O)=O)CC2)n(Cc2ccc(F)cc2)c1C.
What is the InChIKey of [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate?
The InChIKey is CPFJYQCIDBJIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O5S/c1-15-16(2)28(13-17-4-6-19(24)7-5-17)22(20(15)12-25)26-21(29)14-33-23(30)18-8-10-27(11-9-18)34(3,31)32/h4-7,18H,8-11,13-14H2,1-3H3,(H,26,29).
What are the key properties of [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate?
[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate has a molecular weight of 490.56 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 16605361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).