3-bromo-N-[[4-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]aniline

C22H27BrFN3 — CID 154683346

IUPAC3-bromo-N-[[4-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]aniline
SMILESCn1nc(C2(F)CC2)cc1C12CCC(CNc3cccc(Br)c3)(CC1)CC2
InChIInChI=1S/C22H27BrFN3/c1-27-19(14-18(26-27)22(24)11-12-22)21-8-5-20(6-9-21,7-10-21)15-25-17-4-2-3-16(23)13-17/h2-4,13-14,25H,5-12,15H2,1H3
InChIKeyHCTFQUIASHMZMI-UHFFFAOYSA-N
MW432.38 g/mol
LogP5.85
Rot. Bonds5

About 3-bromo-N-[[4-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]aniline

3-bromo-N-[[4-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]aniline (PubChem CID 154683346) has the molecular formula C22H27BrFN3 and a molecular weight of 432.38 g/mol. Its IUPAC name is 3-bromo-N-[[4-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]aniline.

Molecular Properties

Compound Name3-bromo-N-[[4-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]aniline
PubChem CID154683346
Molecular FormulaC22H27BrFN3
Molecular Weight432.38 g/mol
Exact Mass431.14
IUPAC Name3-bromo-N-[[4-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]aniline
SMILESCn1nc(C2(F)CC2)cc1C12CCC(CNc3cccc(Br)c3)(CC1)CC2
InChIInChI=1S/C22H27BrFN3/c1-27-19(14-18(26-27)22(24)11-12-22)21-8-5-20(6-9-21,7-10-21)15-25-17-4-2-3-16(23)13-17/h2-4,13-14,25H,5-12,15H2,1H3
InChIKeyHCTFQUIASHMZMI-UHFFFAOYSA-N
XLogP5.85
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.38
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]aniline?
The IUPAC name of 3-bromo-N-[[4-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]aniline (CID 154683346) is 3-bromo-N-[[4-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]aniline.
What is the SMILES notation for 3-bromo-N-[[4-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]aniline?
The canonical SMILES for 3-bromo-N-[[4-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]aniline is Cn1nc(C2(F)CC2)cc1C12CCC(CNc3cccc(Br)c3)(CC1)CC2.
What is the InChIKey of 3-bromo-N-[[4-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]aniline?
The InChIKey is HCTFQUIASHMZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrFN3/c1-27-19(14-18(26-27)22(24)11-12-22)21-8-5-20(6-9-21,7-10-21)15-25-17-4-2-3-16(23)13-17/h2-4,13-14,25H,5-12,15H2,1H3.
What are the key properties of 3-bromo-N-[[4-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]aniline?
3-bromo-N-[[4-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]aniline has a molecular weight of 432.38 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]aniline is sourced from PubChem (CID 154683346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).