4-[4-amino-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-6-bromopyridin-3-amine

C17H15BrF3N5O — CID 171630066

IUPAC4-[4-amino-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-6-bromopyridin-3-amine
SMILESCOc1ccc(Cn2nc(C(F)(F)F)c(N)c2-c2cc(Br)ncc2N)cc1
InChIInChI=1S/C17H15BrF3N5O/c1-27-10-4-2-9(3-5-10)8-26-15(11-6-13(18)24-7-12(11)22)14(23)16(25-26)17(19,20)21/h2-7H,8,22-23H2,1H3
InChIKeyFYOAVCPBOBMBEI-UHFFFAOYSA-N
MW442.24 g/mol
LogP3.95
Rot. Bonds4

About 4-[4-amino-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-6-bromopyridin-3-amine

4-[4-amino-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-6-bromopyridin-3-amine (PubChem CID 171630066) has the molecular formula C17H15BrF3N5O and a molecular weight of 442.24 g/mol. Its IUPAC name is 4-[4-amino-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-6-bromopyridin-3-amine.

Molecular Properties

Compound Name4-[4-amino-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-6-bromopyridin-3-amine
PubChem CID171630066
Molecular FormulaC17H15BrF3N5O
Molecular Weight442.24 g/mol
Exact Mass441.04
IUPAC Name4-[4-amino-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-6-bromopyridin-3-amine
SMILESCOc1ccc(Cn2nc(C(F)(F)F)c(N)c2-c2cc(Br)ncc2N)cc1
InChIInChI=1S/C17H15BrF3N5O/c1-27-10-4-2-9(3-5-10)8-26-15(11-6-13(18)24-7-12(11)22)14(23)16(25-26)17(19,20)21/h2-7H,8,22-23H2,1H3
InChIKeyFYOAVCPBOBMBEI-UHFFFAOYSA-N
XLogP3.95
TPSA91.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.24
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-6-bromopyridin-3-amine?
The IUPAC name of 4-[4-amino-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-6-bromopyridin-3-amine (CID 171630066) is 4-[4-amino-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-6-bromopyridin-3-amine.
What is the SMILES notation for 4-[4-amino-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-6-bromopyridin-3-amine?
The canonical SMILES for 4-[4-amino-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-6-bromopyridin-3-amine is COc1ccc(Cn2nc(C(F)(F)F)c(N)c2-c2cc(Br)ncc2N)cc1.
What is the InChIKey of 4-[4-amino-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-6-bromopyridin-3-amine?
The InChIKey is FYOAVCPBOBMBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF3N5O/c1-27-10-4-2-9(3-5-10)8-26-15(11-6-13(18)24-7-12(11)22)14(23)16(25-26)17(19,20)21/h2-7H,8,22-23H2,1H3.
What are the key properties of 4-[4-amino-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-6-bromopyridin-3-amine?
4-[4-amino-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-6-bromopyridin-3-amine has a molecular weight of 442.24 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-6-bromopyridin-3-amine is sourced from PubChem (CID 171630066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).