4-[4-cyano-4-(5-fluoro-2-pyridinyl)cyclohexyl]-2-ethyl-1,4-diazepane-1-carboxylic acid

C20H27FN4O2 — CID 166721069

IUPAC4-[4-cyano-4-(5-fluoro-2-pyridinyl)cyclohexyl]-2-ethyl-1,4-diazepane-1-carboxylic acid
SMILESCCC1CN(C2CCC(C#N)(c3ccc(F)cn3)CC2)CCCN1C(=O)O
InChIInChI=1S/C20H27FN4O2/c1-2-16-13-24(10-3-11-25(16)19(26)27)17-6-8-20(14-22,9-7-17)18-5-4-15(21)12-23-18/h4-5,12,16-17H,2-3,6-11,13H2,1H3,(H,26,27)
InChIKeyMHPWERXQCUEDTQ-UHFFFAOYSA-N
MW374.46 g/mol
LogP3.39
Rot. Bonds3

About 4-[4-cyano-4-(5-fluoro-2-pyridinyl)cyclohexyl]-2-ethyl-1,4-diazepane-1-carboxylic acid

4-[4-cyano-4-(5-fluoro-2-pyridinyl)cyclohexyl]-2-ethyl-1,4-diazepane-1-carboxylic acid (PubChem CID 166721069) has the molecular formula C20H27FN4O2 and a molecular weight of 374.46 g/mol. Its IUPAC name is 4-[4-cyano-4-(5-fluoro-2-pyridinyl)cyclohexyl]-2-ethyl-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-cyano-4-(5-fluoro-2-pyridinyl)cyclohexyl]-2-ethyl-1,4-diazepane-1-carboxylic acid
PubChem CID166721069
Molecular FormulaC20H27FN4O2
Molecular Weight374.46 g/mol
Exact Mass374.21
IUPAC Name4-[4-cyano-4-(5-fluoro-2-pyridinyl)cyclohexyl]-2-ethyl-1,4-diazepane-1-carboxylic acid
SMILESCCC1CN(C2CCC(C#N)(c3ccc(F)cn3)CC2)CCCN1C(=O)O
InChIInChI=1S/C20H27FN4O2/c1-2-16-13-24(10-3-11-25(16)19(26)27)17-6-8-20(14-22,9-7-17)18-5-4-15(21)12-23-18/h4-5,12,16-17H,2-3,6-11,13H2,1H3,(H,26,27)
InChIKeyMHPWERXQCUEDTQ-UHFFFAOYSA-N
XLogP3.39
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-4-(5-fluoro-2-pyridinyl)cyclohexyl]-2-ethyl-1,4-diazepane-1-carboxylic acid?
The IUPAC name of 4-[4-cyano-4-(5-fluoro-2-pyridinyl)cyclohexyl]-2-ethyl-1,4-diazepane-1-carboxylic acid (CID 166721069) is 4-[4-cyano-4-(5-fluoro-2-pyridinyl)cyclohexyl]-2-ethyl-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for 4-[4-cyano-4-(5-fluoro-2-pyridinyl)cyclohexyl]-2-ethyl-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for 4-[4-cyano-4-(5-fluoro-2-pyridinyl)cyclohexyl]-2-ethyl-1,4-diazepane-1-carboxylic acid is CCC1CN(C2CCC(C#N)(c3ccc(F)cn3)CC2)CCCN1C(=O)O.
What is the InChIKey of 4-[4-cyano-4-(5-fluoro-2-pyridinyl)cyclohexyl]-2-ethyl-1,4-diazepane-1-carboxylic acid?
The InChIKey is MHPWERXQCUEDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2/c1-2-16-13-24(10-3-11-25(16)19(26)27)17-6-8-20(14-22,9-7-17)18-5-4-15(21)12-23-18/h4-5,12,16-17H,2-3,6-11,13H2,1H3,(H,26,27).
What are the key properties of 4-[4-cyano-4-(5-fluoro-2-pyridinyl)cyclohexyl]-2-ethyl-1,4-diazepane-1-carboxylic acid?
4-[4-cyano-4-(5-fluoro-2-pyridinyl)cyclohexyl]-2-ethyl-1,4-diazepane-1-carboxylic acid has a molecular weight of 374.46 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-4-(5-fluoro-2-pyridinyl)cyclohexyl]-2-ethyl-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 166721069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).