N-[1-[(5-cyano-2-fluorophenyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide

C21H24FN5O — CID 128968069

IUPACN-[1-[(5-cyano-2-fluorophenyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
SMILESCC(=O)N(Cc1cncnc1)C1CCCN(Cc2cc(C#N)ccc2F)CC1
InChIInChI=1S/C21H24FN5O/c1-16(28)27(13-18-11-24-15-25-12-18)20-3-2-7-26(8-6-20)14-19-9-17(10-23)4-5-21(19)22/h4-5,9,11-12,15,20H,2-3,6-8,13-14H2,1H3
InChIKeyOJOOKQBCKHDBOK-UHFFFAOYSA-N
MW381.46 g/mol
LogP2.89
Rot. Bonds5

About N-[1-[(5-cyano-2-fluorophenyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide

N-[1-[(5-cyano-2-fluorophenyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide (PubChem CID 128968069) has the molecular formula C21H24FN5O and a molecular weight of 381.46 g/mol. Its IUPAC name is N-[1-[(5-cyano-2-fluorophenyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[1-[(5-cyano-2-fluorophenyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
PubChem CID128968069
Molecular FormulaC21H24FN5O
Molecular Weight381.46 g/mol
Exact Mass381.20
IUPAC NameN-[1-[(5-cyano-2-fluorophenyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
SMILESCC(=O)N(Cc1cncnc1)C1CCCN(Cc2cc(C#N)ccc2F)CC1
InChIInChI=1S/C21H24FN5O/c1-16(28)27(13-18-11-24-15-25-12-18)20-3-2-7-26(8-6-20)14-19-9-17(10-23)4-5-21(19)22/h4-5,9,11-12,15,20H,2-3,6-8,13-14H2,1H3
InChIKeyOJOOKQBCKHDBOK-UHFFFAOYSA-N
XLogP2.89
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(5-cyanofuran-2-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 128968447
N-[1-(1H-indol-7-ylmethyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129007698
N-[1-(1H-indol-4-ylmethyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 128967223
3-[(4-acetylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 24703537
N-[(4S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129334958
methyl 1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carboxylate
CID 24702391
4-fluoro-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]benzonitrile
CID 36800430
1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 48939988
4-fluoro-3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile
CID 103657062
4-fluoro-3-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile
CID 62355947
4-fluoro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 43403794
3-[(3-aminopiperidin-1-yl)methyl]-4-fluorobenzonitrile
CID 61297606

Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-cyano-2-fluorophenyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
The IUPAC name of N-[1-[(5-cyano-2-fluorophenyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide (CID 128968069) is N-[1-[(5-cyano-2-fluorophenyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide.
What is the SMILES notation for N-[1-[(5-cyano-2-fluorophenyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
The canonical SMILES for N-[1-[(5-cyano-2-fluorophenyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide is CC(=O)N(Cc1cncnc1)C1CCCN(Cc2cc(C#N)ccc2F)CC1.
What is the InChIKey of N-[1-[(5-cyano-2-fluorophenyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
The InChIKey is OJOOKQBCKHDBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O/c1-16(28)27(13-18-11-24-15-25-12-18)20-3-2-7-26(8-6-20)14-19-9-17(10-23)4-5-21(19)22/h4-5,9,11-12,15,20H,2-3,6-8,13-14H2,1H3.
What are the key properties of N-[1-[(5-cyano-2-fluorophenyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
N-[1-[(5-cyano-2-fluorophenyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide has a molecular weight of 381.46 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5-cyano-2-fluorophenyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide is sourced from PubChem (CID 128968069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).