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

C19H14BrF3N6 — CID 167421558

IUPAC5-bromo-2-[1-[4-[3-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]pyridine
SMILESFc1ccc(CC(c2ccc(Br)cn2)n2cc(-c3cnnn3C(F)F)cn2)cc1
InChIInChI=1S/C19H14BrF3N6/c20-14-3-6-16(24-9-14)17(7-12-1-4-15(21)5-2-12)28-11-13(8-26-28)18-10-25-27-29(18)19(22)23/h1-6,8-11,17,19H,7H2
InChIKeyYUFCNLIBWFGMKS-UHFFFAOYSA-N
MW463.26 g/mol
LogP4.67
Rot. Bonds6

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

5-bromo-2-[1-[4-[3-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]pyridine (PubChem CID 167421558) has the molecular formula C19H14BrF3N6 and a molecular weight of 463.26 g/mol. Its IUPAC name is 5-bromo-2-[1-[4-[3-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]pyridine.

Molecular Properties

Compound Name5-bromo-2-[1-[4-[3-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]pyridine
PubChem CID167421558
Molecular FormulaC19H14BrF3N6
Molecular Weight463.26 g/mol
Exact Mass462.04
IUPAC Name5-bromo-2-[1-[4-[3-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]pyridine
SMILESFc1ccc(CC(c2ccc(Br)cn2)n2cc(-c3cnnn3C(F)F)cn2)cc1
InChIInChI=1S/C19H14BrF3N6/c20-14-3-6-16(24-9-14)17(7-12-1-4-15(21)5-2-12)28-11-13(8-26-28)18-10-25-27-29(18)19(22)23/h1-6,8-11,17,19H,7H2
InChIKeyYUFCNLIBWFGMKS-UHFFFAOYSA-N
XLogP4.67
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.26
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-(1-pyridin-4-yltriazol-4-yl)-3-(2,4,5-trifluorophenyl)propan-2-amine
CID 142737231
3-(2-Fluorophenyl)-5-methyl-2-(pyridin-3-ylmethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole
CID 155591385
4-(3-Bromophenyl)-7-methyl-2-phenylpyrazolo[3,4-d]pyridazine
CID 1214667
1-methyl-3-phenyl-6-(trifluoromethyl)-1H-pyrazolo[4,3-b]pyridine
CID 1480373
4-(4-(4-(2H-1,2,3-triazol-4-yl)phenyl)-1-methyl-1H-pyrazol-3-yl)pyridine
CID 54587569
3-(4-Fluoro-phenyl)-2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole
CID 21992496
l-[(4,4-Difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine
CID 118059804
US10377753, Example 181
CID 124176036
6-(4-Fluoro-3-methyl-phenyl)-1-[(1-methylpyrazol-4-
CID 124176085
US11530210, Example 39
CID 155388658
US11530210, Example 235
CID 155388712
US11530210, Example 184
CID 155388721

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[1-[4-[3-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]pyridine?
The IUPAC name of 5-bromo-2-[1-[4-[3-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]pyridine (CID 167421558) is 5-bromo-2-[1-[4-[3-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]pyridine.
What is the SMILES notation for 5-bromo-2-[1-[4-[3-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]pyridine?
The canonical SMILES for 5-bromo-2-[1-[4-[3-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]pyridine is Fc1ccc(CC(c2ccc(Br)cn2)n2cc(-c3cnnn3C(F)F)cn2)cc1.
What is the InChIKey of 5-bromo-2-[1-[4-[3-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]pyridine?
The InChIKey is YUFCNLIBWFGMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF3N6/c20-14-3-6-16(24-9-14)17(7-12-1-4-15(21)5-2-12)28-11-13(8-26-28)18-10-25-27-29(18)19(22)23/h1-6,8-11,17,19H,7H2.
What are the key properties of 5-bromo-2-[1-[4-[3-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]pyridine?
5-bromo-2-[1-[4-[3-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]pyridine has a molecular weight of 463.26 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[1-[4-[3-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]pyridine is sourced from PubChem (CID 167421558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).