N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]acetamide

C21H25FN4O2 — CID 96529354

IUPACN-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]acetamide
SMILESCc1c(C#N)c(NC(=O)CN(C)C[C@H]2CCOC2)n(-c2cccc(F)c2)c1C
InChIInChI=1S/C21H25FN4O2/c1-14-15(2)26(18-6-4-5-17(22)9-18)21(19(14)10-23)24-20(27)12-25(3)11-16-7-8-28-13-16/h4-6,9,16H,7-8,11-13H2,1-3H3,(H,24,27)/t16-/m1/s1
InChIKeyFDVOUGZHIWEEHM-MRXNPFEDSA-N
MW384.46 g/mol
LogP3.01
Rot. Bonds6

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

N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]acetamide (PubChem CID 96529354) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]acetamide.

Molecular Properties

Compound NameN-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]acetamide
PubChem CID96529354
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC NameN-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]acetamide
SMILESCc1c(C#N)c(NC(=O)CN(C)C[C@H]2CCOC2)n(-c2cccc(F)c2)c1C
InChIInChI=1S/C21H25FN4O2/c1-14-15(2)26(18-6-4-5-17(22)9-18)21(19(14)10-23)24-20(27)12-25(3)11-16-7-8-28-13-16/h4-6,9,16H,7-8,11-13H2,1-3H3,(H,24,27)/t16-/m1/s1
InChIKeyFDVOUGZHIWEEHM-MRXNPFEDSA-N
XLogP3.01
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]acetamide?
The IUPAC name of N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]acetamide (CID 96529354) is N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]acetamide.
What is the SMILES notation for N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]acetamide?
The canonical SMILES for N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]acetamide is Cc1c(C#N)c(NC(=O)CN(C)C[C@H]2CCOC2)n(-c2cccc(F)c2)c1C.
What is the InChIKey of N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]acetamide?
The InChIKey is FDVOUGZHIWEEHM-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-14-15(2)26(18-6-4-5-17(22)9-18)21(19(14)10-23)24-20(27)12-25(3)11-16-7-8-28-13-16/h4-6,9,16H,7-8,11-13H2,1-3H3,(H,24,27)/t16-/m1/s1.
What are the key properties of N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]acetamide?
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]acetamide has a molecular weight of 384.46 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]acetamide is sourced from PubChem (CID 96529354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).