2-ethyl-4-[4-[4-(4-fluorophenyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylic acid

C23H31FN4O2 — CID 135305609

IUPAC2-ethyl-4-[4-[4-(4-fluorophenyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylic acid
SMILESCCC1CC(N2CCC(n3cc(-c4ccc(F)cc4)cn3)CC2)CCCN1C(=O)O
InChIInChI=1S/C23H31FN4O2/c1-2-20-14-22(4-3-11-27(20)23(29)30)26-12-9-21(10-13-26)28-16-18(15-25-28)17-5-7-19(24)8-6-17/h5-8,15-16,20-22H,2-4,9-14H2,1H3,(H,29,30)
InChIKeyIBGWTOSCCCFRQL-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.64
Rot. Bonds4

About 2-ethyl-4-[4-[4-(4-fluorophenyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylic acid

2-ethyl-4-[4-[4-(4-fluorophenyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylic acid (PubChem CID 135305609) has the molecular formula C23H31FN4O2 and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-ethyl-4-[4-[4-(4-fluorophenyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-4-[4-[4-(4-fluorophenyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylic acid
PubChem CID135305609
Molecular FormulaC23H31FN4O2
Molecular Weight414.53 g/mol
Exact Mass414.24
IUPAC Name2-ethyl-4-[4-[4-(4-fluorophenyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylic acid
SMILESCCC1CC(N2CCC(n3cc(-c4ccc(F)cc4)cn3)CC2)CCCN1C(=O)O
InChIInChI=1S/C23H31FN4O2/c1-2-20-14-22(4-3-11-27(20)23(29)30)26-12-9-21(10-13-26)28-16-18(15-25-28)17-5-7-19(24)8-6-17/h5-8,15-16,20-22H,2-4,9-14H2,1H3,(H,29,30)
InChIKeyIBGWTOSCCCFRQL-UHFFFAOYSA-N
XLogP4.64
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[4-[4-(4-fluorophenyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylic acid?
The IUPAC name of 2-ethyl-4-[4-[4-(4-fluorophenyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylic acid (CID 135305609) is 2-ethyl-4-[4-[4-(4-fluorophenyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylic acid.
What is the SMILES notation for 2-ethyl-4-[4-[4-(4-fluorophenyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylic acid?
The canonical SMILES for 2-ethyl-4-[4-[4-(4-fluorophenyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylic acid is CCC1CC(N2CCC(n3cc(-c4ccc(F)cc4)cn3)CC2)CCCN1C(=O)O.
What is the InChIKey of 2-ethyl-4-[4-[4-(4-fluorophenyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylic acid?
The InChIKey is IBGWTOSCCCFRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O2/c1-2-20-14-22(4-3-11-27(20)23(29)30)26-12-9-21(10-13-26)28-16-18(15-25-28)17-5-7-19(24)8-6-17/h5-8,15-16,20-22H,2-4,9-14H2,1H3,(H,29,30).
What are the key properties of 2-ethyl-4-[4-[4-(4-fluorophenyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylic acid?
2-ethyl-4-[4-[4-(4-fluorophenyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylic acid has a molecular weight of 414.53 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[4-[4-(4-fluorophenyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylic acid is sourced from PubChem (CID 135305609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).