2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-cyclopropylacetamide

C21H24FN5O2 — CID 35802212

IUPAC2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-cyclopropylacetamide
SMILESCc1c(C#N)c(NC(=O)CN(C)CC(=O)NC2CC2)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C21H24FN5O2/c1-13-14(2)27(17-8-4-15(22)5-9-17)21(18(13)10-23)25-20(29)12-26(3)11-19(28)24-16-6-7-16/h4-5,8-9,16H,6-7,11-12H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyMBMYVEOQPIWESU-UHFFFAOYSA-N
MW397.45 g/mol
LogP2.25
Rot. Bonds7

About 2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-cyclopropylacetamide

2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-cyclopropylacetamide (PubChem CID 35802212) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is 2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-cyclopropylacetamide
PubChem CID35802212
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-cyclopropylacetamide
SMILESCc1c(C#N)c(NC(=O)CN(C)CC(=O)NC2CC2)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C21H24FN5O2/c1-13-14(2)27(17-8-4-15(22)5-9-17)21(18(13)10-23)25-20(29)12-26(3)11-19(28)24-16-6-7-16/h4-5,8-9,16H,6-7,11-12H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyMBMYVEOQPIWESU-UHFFFAOYSA-N
XLogP2.25
TPSA90.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 38215487
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(N-methylanilino)acetamide
CID 46687449
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetamide
CID 35801164
4-[[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-cyclopropylamino]methyl]benzamide
CID 46568088
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 35800746
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 17437250
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 46679583
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetamide
CID 24507011
[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 33499928
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]acetamide
CID 96529354
2-[[2-[[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 34433084
2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-ethylamino]-N-(2-methoxyphenyl)acetamide
CID 38121495

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-cyclopropylacetamide?
The IUPAC name of 2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-cyclopropylacetamide (CID 35802212) is 2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-cyclopropylacetamide?
The canonical SMILES for 2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-cyclopropylacetamide is Cc1c(C#N)c(NC(=O)CN(C)CC(=O)NC2CC2)n(-c2ccc(F)cc2)c1C.
What is the InChIKey of 2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-cyclopropylacetamide?
The InChIKey is MBMYVEOQPIWESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-13-14(2)27(17-8-4-15(22)5-9-17)21(18(13)10-23)25-20(29)12-26(3)11-19(28)24-16-6-7-16/h4-5,8-9,16H,6-7,11-12H2,1-3H3,(H,24,28)(H,25,29).
What are the key properties of 2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-cyclopropylacetamide?
2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-cyclopropylacetamide has a molecular weight of 397.45 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-cyclopropylacetamide is sourced from PubChem (CID 35802212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).