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

C26H34FN5O2 — CID 24615947

IUPACN-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide
SMILESCc1c(C#N)c(NC(=O)CN2CCCN(Cc3ccc(F)cc3)CC2)n(CC2CCCO2)c1C
InChIInChI=1S/C26H34FN5O2/c1-19-20(2)32(17-23-5-3-14-34-23)26(24(19)15-28)29-25(33)18-31-11-4-10-30(12-13-31)16-21-6-8-22(27)9-7-21/h6-9,23H,3-5,10-14,16-18H2,1-2H3,(H,29,33)
InChIKeyWJQIRDHSKMDRQF-UHFFFAOYSA-N
MW467.59 g/mol
LogP3.44
Rot. Bonds7

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

N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 24615947) has the molecular formula C26H34FN5O2 and a molecular weight of 467.59 g/mol. Its IUPAC name is N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide
PubChem CID24615947
Molecular FormulaC26H34FN5O2
Molecular Weight467.59 g/mol
Exact Mass467.27
IUPAC NameN-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide
SMILESCc1c(C#N)c(NC(=O)CN2CCCN(Cc3ccc(F)cc3)CC2)n(CC2CCCO2)c1C
InChIInChI=1S/C26H34FN5O2/c1-19-20(2)32(17-23-5-3-14-34-23)26(24(19)15-28)29-25(33)18-31-11-4-10-30(12-13-31)16-21-6-8-22(27)9-7-21/h6-9,23H,3-5,10-14,16-18H2,1-2H3,(H,29,33)
InChIKeyWJQIRDHSKMDRQF-UHFFFAOYSA-N
XLogP3.44
TPSA73.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide (CID 24615947) is N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide is Cc1c(C#N)c(NC(=O)CN2CCCN(Cc3ccc(F)cc3)CC2)n(CC2CCCO2)c1C.
What is the InChIKey of N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is WJQIRDHSKMDRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN5O2/c1-19-20(2)32(17-23-5-3-14-34-23)26(24(19)15-28)29-25(33)18-31-11-4-10-30(12-13-31)16-21-6-8-22(27)9-7-21/h6-9,23H,3-5,10-14,16-18H2,1-2H3,(H,29,33).
What are the key properties of N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide?
N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 467.59 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 24615947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).