5-bromo-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine

C17H15BrF2N8 — CID 167421734

IUPAC5-bromo-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine
SMILESCn1nncc1-c1cnn(C(Cc2cnn(C(F)F)c2)c2ccc(Br)cn2)c1
InChIInChI=1S/C17H15BrF2N8/c1-26-16(8-22-25-26)12-6-24-27(10-12)15(14-3-2-13(18)7-21-14)4-11-5-23-28(9-11)17(19)20/h2-3,5-10,15,17H,4H2,1H3
InChIKeyGXIDTIPKRPONOM-UHFFFAOYSA-N
MW449.26 g/mol
LogP3.26
Rot. Bonds6

About 5-bromo-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine

5-bromo-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine (PubChem CID 167421734) has the molecular formula C17H15BrF2N8 and a molecular weight of 449.26 g/mol. Its IUPAC name is 5-bromo-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine.

Molecular Properties

Compound Name5-bromo-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine
PubChem CID167421734
Molecular FormulaC17H15BrF2N8
Molecular Weight449.26 g/mol
Exact Mass448.06
IUPAC Name5-bromo-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine
SMILESCn1nncc1-c1cnn(C(Cc2cnn(C(F)F)c2)c2ccc(Br)cn2)c1
InChIInChI=1S/C17H15BrF2N8/c1-26-16(8-22-25-26)12-6-24-27(10-12)15(14-3-2-13(18)7-21-14)4-11-5-23-28(9-11)17(19)20/h2-3,5-10,15,17H,4H2,1H3
InChIKeyGXIDTIPKRPONOM-UHFFFAOYSA-N
XLogP3.26
TPSA79.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.26
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-(3,5-Dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
CID 90426828
US10189845, Example 138
CID 121391056
US11530210, Example 235
CID 155388712
US11530210, Example 2
CID 155389377
US20230339900, Example 153
CID 162761020
3-[4-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-1-yl]pyridine
CID 132224407
4-[4-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-1-yl]pyridine
CID 132224411
4-[4-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-1-yl]-3-fluoropyridine
CID 132224413
US10189845, Example 52
CID 121378286
US10189845, Example 2
CID 121378391
US10189845, Example 10
CID 121391095
US10189845, Example 12
CID 121391107

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine?
The IUPAC name of 5-bromo-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine (CID 167421734) is 5-bromo-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine.
What is the SMILES notation for 5-bromo-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine?
The canonical SMILES for 5-bromo-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine is Cn1nncc1-c1cnn(C(Cc2cnn(C(F)F)c2)c2ccc(Br)cn2)c1.
What is the InChIKey of 5-bromo-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine?
The InChIKey is GXIDTIPKRPONOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF2N8/c1-26-16(8-22-25-26)12-6-24-27(10-12)15(14-3-2-13(18)7-21-14)4-11-5-23-28(9-11)17(19)20/h2-3,5-10,15,17H,4H2,1H3.
What are the key properties of 5-bromo-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine?
5-bromo-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine has a molecular weight of 449.26 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine is sourced from PubChem (CID 167421734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).