4-[bromo(1,3-oxazol-2-yl)methyl]-N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)pyridin-2-amine

C20H22BrF2N5O — CID 139300330

IUPAC4-[bromo(1,3-oxazol-2-yl)methyl]-N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)pyridin-2-amine
SMILESCc1cc(C)n(-c2cc(C(Br)c3ncco3)cc(NC3CCC(F)(F)CC3)n2)n1
InChIInChI=1S/C20H22BrF2N5O/c1-12-9-13(2)28(27-12)17-11-14(18(21)19-24-7-8-29-19)10-16(26-17)25-15-3-5-20(22,23)6-4-15/h7-11,15,18H,3-6H2,1-2H3,(H,25,26)
InChIKeyLDYXEPXNXIQBTA-UHFFFAOYSA-N
MW466.33 g/mol
LogP5.35
Rot. Bonds5

About 4-[bromo(1,3-oxazol-2-yl)methyl]-N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)pyridin-2-amine

4-[bromo(1,3-oxazol-2-yl)methyl]-N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)pyridin-2-amine (PubChem CID 139300330) has the molecular formula C20H22BrF2N5O and a molecular weight of 466.33 g/mol. Its IUPAC name is 4-[bromo(1,3-oxazol-2-yl)methyl]-N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)pyridin-2-amine.

Molecular Properties

Compound Name4-[bromo(1,3-oxazol-2-yl)methyl]-N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)pyridin-2-amine
PubChem CID139300330
Molecular FormulaC20H22BrF2N5O
Molecular Weight466.33 g/mol
Exact Mass465.10
IUPAC Name4-[bromo(1,3-oxazol-2-yl)methyl]-N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)pyridin-2-amine
SMILESCc1cc(C)n(-c2cc(C(Br)c3ncco3)cc(NC3CCC(F)(F)CC3)n2)n1
InChIInChI=1S/C20H22BrF2N5O/c1-12-9-13(2)28(27-12)17-11-14(18(21)19-24-7-8-29-19)10-16(26-17)25-15-3-5-20(22,23)6-4-15/h7-11,15,18H,3-6H2,1-2H3,(H,25,26)
InChIKeyLDYXEPXNXIQBTA-UHFFFAOYSA-N
XLogP5.35
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.33
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[bromo(1,3-oxazol-2-yl)methyl]-N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)pyridin-2-amine?
The IUPAC name of 4-[bromo(1,3-oxazol-2-yl)methyl]-N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)pyridin-2-amine (CID 139300330) is 4-[bromo(1,3-oxazol-2-yl)methyl]-N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)pyridin-2-amine.
What is the SMILES notation for 4-[bromo(1,3-oxazol-2-yl)methyl]-N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)pyridin-2-amine?
The canonical SMILES for 4-[bromo(1,3-oxazol-2-yl)methyl]-N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)pyridin-2-amine is Cc1cc(C)n(-c2cc(C(Br)c3ncco3)cc(NC3CCC(F)(F)CC3)n2)n1.
What is the InChIKey of 4-[bromo(1,3-oxazol-2-yl)methyl]-N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)pyridin-2-amine?
The InChIKey is LDYXEPXNXIQBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrF2N5O/c1-12-9-13(2)28(27-12)17-11-14(18(21)19-24-7-8-29-19)10-16(26-17)25-15-3-5-20(22,23)6-4-15/h7-11,15,18H,3-6H2,1-2H3,(H,25,26).
What are the key properties of 4-[bromo(1,3-oxazol-2-yl)methyl]-N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)pyridin-2-amine?
4-[bromo(1,3-oxazol-2-yl)methyl]-N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)pyridin-2-amine has a molecular weight of 466.33 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo(1,3-oxazol-2-yl)methyl]-N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)pyridin-2-amine is sourced from PubChem (CID 139300330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).