N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]acetamide

C24H31FN4O2 — CID 24507538

IUPACN-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]acetamide
SMILESCc1c(C#N)c(NC(=O)CNC(c2ccc(F)cc2)C(C)C)n(CC2CCCO2)c1C
InChIInChI=1S/C24H31FN4O2/c1-15(2)23(18-7-9-19(25)10-8-18)27-13-22(30)28-24-21(12-26)16(3)17(4)29(24)14-20-6-5-11-31-20/h7-10,15,20,23,27H,5-6,11,13-14H2,1-4H3,(H,28,30)
InChIKeyQOOGZSMUIPEWNM-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.22
Rot. Bonds8

About N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]acetamide

N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]acetamide (PubChem CID 24507538) has the molecular formula C24H31FN4O2 and a molecular weight of 426.54 g/mol. Its IUPAC name is N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]acetamide.

Molecular Properties

Compound NameN-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]acetamide
PubChem CID24507538
Molecular FormulaC24H31FN4O2
Molecular Weight426.54 g/mol
Exact Mass426.24
IUPAC NameN-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]acetamide
SMILESCc1c(C#N)c(NC(=O)CNC(c2ccc(F)cc2)C(C)C)n(CC2CCCO2)c1C
InChIInChI=1S/C24H31FN4O2/c1-15(2)23(18-7-9-19(25)10-8-18)27-13-22(30)28-24-21(12-26)16(3)17(4)29(24)14-20-6-5-11-31-20/h7-10,15,20,23,27H,5-6,11,13-14H2,1-4H3,(H,28,30)
InChIKeyQOOGZSMUIPEWNM-UHFFFAOYSA-N
XLogP4.22
TPSA79.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
CID 9248540
N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[2-(4-fluorophenoxy)ethyl-methylamino]acetamide
CID 24507615
N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-piperidin-1-ylacetamide
CID 9249495
2-(azepan-1-ium-1-yl)-N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide
CID 9249831
N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-piperidin-1-ium-1-ylacetamide
CID 9249494
N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 24634178
N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 9250110
N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
CID 9248934
N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetamide
CID 24506990
N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 24523089
N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41146530
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-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]acetamide?
The IUPAC name of N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]acetamide (CID 24507538) is N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]acetamide.
What is the SMILES notation for N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]acetamide?
The canonical SMILES for N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]acetamide is Cc1c(C#N)c(NC(=O)CNC(c2ccc(F)cc2)C(C)C)n(CC2CCCO2)c1C.
What is the InChIKey of N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]acetamide?
The InChIKey is QOOGZSMUIPEWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O2/c1-15(2)23(18-7-9-19(25)10-8-18)27-13-22(30)28-24-21(12-26)16(3)17(4)29(24)14-20-6-5-11-31-20/h7-10,15,20,23,27H,5-6,11,13-14H2,1-4H3,(H,28,30).
What are the key properties of N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]acetamide?
N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]acetamide has a molecular weight of 426.54 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]acetamide is sourced from PubChem (CID 24507538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).