N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide

C21H28N4O2 — CID 41236126

IUPACN-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide
SMILESCc1c(C#N)c(NC(=O)CN2C[C@@H](C)C[C@H](C)C2)n(Cc2ccco2)c1C
InChIInChI=1S/C21H28N4O2/c1-14-8-15(2)11-24(10-14)13-20(26)23-21-19(9-22)16(3)17(4)25(21)12-18-6-5-7-27-18/h5-7,14-15H,8,10-13H2,1-4H3,(H,23,26)/t14-,15-/m0/s1
InChIKeySETORQVIJKPDKP-GJZGRUSLSA-N
MW368.48 g/mol
LogP3.53
Rot. Bonds5

About N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide

N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide (PubChem CID 41236126) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide
PubChem CID41236126
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC NameN-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide
SMILESCc1c(C#N)c(NC(=O)CN2C[C@@H](C)C[C@H](C)C2)n(Cc2ccco2)c1C
InChIInChI=1S/C21H28N4O2/c1-14-8-15(2)11-24(10-14)13-20(26)23-21-19(9-22)16(3)17(4)25(21)12-18-6-5-7-27-18/h5-7,14-15H,8,10-13H2,1-4H3,(H,23,26)/t14-,15-/m0/s1
InChIKeySETORQVIJKPDKP-GJZGRUSLSA-N
XLogP3.53
TPSA74.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium
CID 8710516
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 18267560
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 16561600
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-methoxyacetate
CID 7604527
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(N-ethyl-3,5-dimethylanilino)acetamide
CID 55864072
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium
CID 8558525
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]acetamide
CID 38873567
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(4,4-dicyclopropyl-2,5-dioxoimidazolidin-1-yl)propanamide
CID 60619256
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide
CID 17434814
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
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[[(1S)-2-methyl-1-phenylpropyl]amino]acetamide
CID 9132823

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide?
The IUPAC name of N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide (CID 41236126) is N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide.
What is the SMILES notation for N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide?
The canonical SMILES for N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide is Cc1c(C#N)c(NC(=O)CN2C[C@@H](C)C[C@H](C)C2)n(Cc2ccco2)c1C.
What is the InChIKey of N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide?
The InChIKey is SETORQVIJKPDKP-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-14-8-15(2)11-24(10-14)13-20(26)23-21-19(9-22)16(3)17(4)25(21)12-18-6-5-7-27-18/h5-7,14-15H,8,10-13H2,1-4H3,(H,23,26)/t14-,15-/m0/s1.
What are the key properties of N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide?
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide has a molecular weight of 368.48 g/mol, XLogP of 3.53, 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-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide is sourced from PubChem (CID 41236126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).