4-bromo-N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-2-amine

C21H27BrN4 — CID 155060471

IUPAC4-bromo-N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-2-amine
SMILESCn1nc(C2CC2)cc1C12CCC(CNc3cc(Br)ccn3)(CC1)CC2
InChIInChI=1S/C21H27BrN4/c1-26-18(13-17(25-26)15-2-3-15)21-8-5-20(6-9-21,7-10-21)14-24-19-12-16(22)4-11-23-19/h4,11-13,15H,2-3,5-10,14H2,1H3,(H,23,24)
InChIKeyQGAWAZWHKDJINX-UHFFFAOYSA-N
MW415.38 g/mol
LogP5.16
Rot. Bonds5

About 4-bromo-N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-2-amine

4-bromo-N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-2-amine (PubChem CID 155060471) has the molecular formula C21H27BrN4 and a molecular weight of 415.38 g/mol. Its IUPAC name is 4-bromo-N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name4-bromo-N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-2-amine
PubChem CID155060471
Molecular FormulaC21H27BrN4
Molecular Weight415.38 g/mol
Exact Mass414.14
IUPAC Name4-bromo-N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-2-amine
SMILESCn1nc(C2CC2)cc1C12CCC(CNc3cc(Br)ccn3)(CC1)CC2
InChIInChI=1S/C21H27BrN4/c1-26-18(13-17(25-26)15-2-3-15)21-8-5-20(6-9-21,7-10-21)14-24-19-12-16(22)4-11-23-19/h4,11-13,15H,2-3,5-10,14H2,1H3,(H,23,24)
InChIKeyQGAWAZWHKDJINX-UHFFFAOYSA-N
XLogP5.16
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.38
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-bromo-N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-N-[[4-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]aniline
CID 154683346
4-bromo-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-2-amine
CID 142430465
N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-3-(3-cyclopropyl-1,2-oxazol-5-yl)aniline
CID 155063258
3-cyclopropyl-1-methyl-N-[(2-methylpyrazol-3-yl)methyl]pyrazol-5-amine;hydrochloride
CID 126964555
4-bromo-N-(thiolan-3-ylmethyl)pyridin-2-amine
CID 130692096
3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[4-(2-methyl-4-pyridinyl)-1-bicyclo[2.2.2]octanyl]methyl]aniline
CID 154683351
N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[4-(methanesulfonamido)phenyl]phenyl]acetamide
CID 171474154
N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 155060593
1-(4-bromo-2-pyridinyl)-2-cycloheptylhydrazine
CID 178076459
N-[[(2R)-2-methyloxolan-2-yl]methyl]-4-(1-methylpiperidin-4-yl)pyridin-2-amine
CID 95825665
4-bromo-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]pyridin-2-amine
CID 99786108
3-cyclopropyl-N-[[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl]-1-methylpyrazole-5-carboxamide
CID 46963307

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-2-amine?
The IUPAC name of 4-bromo-N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-2-amine (CID 155060471) is 4-bromo-N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-2-amine.
What is the SMILES notation for 4-bromo-N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-2-amine?
The canonical SMILES for 4-bromo-N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-2-amine is Cn1nc(C2CC2)cc1C12CCC(CNc3cc(Br)ccn3)(CC1)CC2.
What is the InChIKey of 4-bromo-N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-2-amine?
The InChIKey is QGAWAZWHKDJINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN4/c1-26-18(13-17(25-26)15-2-3-15)21-8-5-20(6-9-21,7-10-21)14-24-19-12-16(22)4-11-23-19/h4,11-13,15H,2-3,5-10,14H2,1H3,(H,23,24).
What are the key properties of 4-bromo-N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-2-amine?
4-bromo-N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-2-amine has a molecular weight of 415.38 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-2-amine is sourced from PubChem (CID 155060471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).