N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-(2-methoxyanilino)acetamide

C21H26N4O3 — CID 9273958

IUPACN-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-(2-methoxyanilino)acetamide
SMILESCOc1ccccc1NCC(=O)Nc1c(C#N)c(C)c(C)n1C[C@@H]1CCCO1
InChIInChI=1S/C21H26N4O3/c1-14-15(2)25(13-16-7-6-10-28-16)21(17(14)11-22)24-20(26)12-23-18-8-4-5-9-19(18)27-3/h4-5,8-9,16,23H,6-7,10,12-13H2,1-3H3,(H,24,26)/t16-/m0/s1
InChIKeyTYJBKHKZFYWGNB-INIZCTEOSA-N
MW382.46 g/mol
LogP3.21
Rot. Bonds7

About N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-(2-methoxyanilino)acetamide

N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-(2-methoxyanilino)acetamide (PubChem CID 9273958) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-(2-methoxyanilino)acetamide.

Molecular Properties

Compound NameN-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-(2-methoxyanilino)acetamide
PubChem CID9273958
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC NameN-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-(2-methoxyanilino)acetamide
SMILESCOc1ccccc1NCC(=O)Nc1c(C#N)c(C)c(C)n1C[C@@H]1CCCO1
InChIInChI=1S/C21H26N4O3/c1-14-15(2)25(13-16-7-6-10-28-16)21(17(14)11-22)24-20(26)12-23-18-8-4-5-9-19(18)27-3/h4-5,8-9,16,23H,6-7,10,12-13H2,1-3H3,(H,24,26)/t16-/m0/s1
InChIKeyTYJBKHKZFYWGNB-INIZCTEOSA-N
XLogP3.21
TPSA88.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-(2-methoxyanilino)acetamide?
The IUPAC name of N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-(2-methoxyanilino)acetamide (CID 9273958) is N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-(2-methoxyanilino)acetamide.
What is the SMILES notation for N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-(2-methoxyanilino)acetamide?
The canonical SMILES for N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-(2-methoxyanilino)acetamide is COc1ccccc1NCC(=O)Nc1c(C#N)c(C)c(C)n1C[C@@H]1CCCO1.
What is the InChIKey of N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-(2-methoxyanilino)acetamide?
The InChIKey is TYJBKHKZFYWGNB-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-14-15(2)25(13-16-7-6-10-28-16)21(17(14)11-22)24-20(26)12-23-18-8-4-5-9-19(18)27-3/h4-5,8-9,16,23H,6-7,10,12-13H2,1-3H3,(H,24,26)/t16-/m0/s1.
What are the key properties of N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-(2-methoxyanilino)acetamide?
N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-(2-methoxyanilino)acetamide has a molecular weight of 382.46 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-(2-methoxyanilino)acetamide is sourced from PubChem (CID 9273958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).