N-[(5-bromo-2-fluorophenyl)methyl]-N-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]prop-2-en-1-amine

C19H20BrFN4 — CID 86875479

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-N-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]prop-2-en-1-amine
SMILESC=CCN(Cc1cnc2c(c1)c(C)nn2C)Cc1cc(Br)ccc1F
InChIInChI=1S/C19H20BrFN4/c1-4-7-25(12-15-9-16(20)5-6-18(15)21)11-14-8-17-13(2)23-24(3)19(17)22-10-14/h4-6,8-10H,1,7,11-12H2,2-3H3
InChIKeyAOXZQEWNHRWPFK-UHFFFAOYSA-N
MW403.30 g/mol
LogP4.37
Rot. Bonds6

About N-[(5-bromo-2-fluorophenyl)methyl]-N-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]prop-2-en-1-amine

N-[(5-bromo-2-fluorophenyl)methyl]-N-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]prop-2-en-1-amine (PubChem CID 86875479) has the molecular formula C19H20BrFN4 and a molecular weight of 403.30 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-N-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-N-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]prop-2-en-1-amine
PubChem CID86875479
Molecular FormulaC19H20BrFN4
Molecular Weight403.30 g/mol
Exact Mass402.09
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-N-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]prop-2-en-1-amine
SMILESC=CCN(Cc1cnc2c(c1)c(C)nn2C)Cc1cc(Br)ccc1F
InChIInChI=1S/C19H20BrFN4/c1-4-7-25(12-15-9-16(20)5-6-18(15)21)11-14-8-17-13(2)23-24(3)19(17)22-10-14/h4-6,8-10H,1,7,11-12H2,2-3H3
InChIKeyAOXZQEWNHRWPFK-UHFFFAOYSA-N
XLogP4.37
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.30
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-2-phenylethanamine
CID 87016623
N-[(4-bromo-2-fluorophenyl)methyl]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-amine
CID 43725626
N-[(2,6-difluorophenyl)methyl]-N-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]cyclopentanamine
CID 86892545
N-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-3,3,3-trifluoro-N-methylpropan-1-amine
CID 86842751
1-(2,4-dichlorophenyl)-N-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-N-methylethanamine
CID 87016149
4-chloro-N-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]aniline
CID 62404398
N-(cyclohexylmethyl)-N-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]propan-1-amine
CID 86825253
1,3-dimethyl-N-phenyl-N-prop-2-enylpyrazolo[5,4-b]pyridine-5-carboxamide
CID 78847401
2-bromo-N-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]prop-2-en-1-amine
CID 115614760
N-(2-hydroxyethyl)-1,3-dimethyl-N-prop-2-enylpyrazolo[5,4-b]pyridine-5-carboxamide
CID 115775742
2-[(5-bromo-2-fluorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol
CID 110932126
N-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-N',N'-diethylethane-1,2-diamine
CID 60975578

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-N-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]prop-2-en-1-amine?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-N-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]prop-2-en-1-amine (CID 86875479) is N-[(5-bromo-2-fluorophenyl)methyl]-N-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-N-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-N-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]prop-2-en-1-amine is C=CCN(Cc1cnc2c(c1)c(C)nn2C)Cc1cc(Br)ccc1F.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-N-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]prop-2-en-1-amine?
The InChIKey is AOXZQEWNHRWPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN4/c1-4-7-25(12-15-9-16(20)5-6-18(15)21)11-14-8-17-13(2)23-24(3)19(17)22-10-14/h4-6,8-10H,1,7,11-12H2,2-3H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-N-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]prop-2-en-1-amine?
N-[(5-bromo-2-fluorophenyl)methyl]-N-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]prop-2-en-1-amine has a molecular weight of 403.30 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-N-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 86875479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).