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

C20H14BrF5N6 — CID 167422915

IUPAC4-[1-[1-(5-bromo-2-pyridinyl)-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine
SMILESFC(F)n1ccc(CC(c2ccc(Br)cn2)n2cc(-c3ccnc(C(F)(F)F)c3)cn2)n1
InChIInChI=1S/C20H14BrF5N6/c21-14-1-2-16(28-10-14)17(8-15-4-6-31(30-15)19(22)23)32-11-13(9-29-32)12-3-5-27-18(7-12)20(24,25)26/h1-7,9-11,17,19H,8H2
InChIKeyPKXMFSFCYYUKOI-UHFFFAOYSA-N
MW513.27 g/mol
LogP5.55
Rot. Bonds6

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

4-[1-[1-(5-bromo-2-pyridinyl)-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine (PubChem CID 167422915) has the molecular formula C20H14BrF5N6 and a molecular weight of 513.27 g/mol. Its IUPAC name is 4-[1-[1-(5-bromo-2-pyridinyl)-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name4-[1-[1-(5-bromo-2-pyridinyl)-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine
PubChem CID167422915
Molecular FormulaC20H14BrF5N6
Molecular Weight513.27 g/mol
Exact Mass512.04
IUPAC Name4-[1-[1-(5-bromo-2-pyridinyl)-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine
SMILESFC(F)n1ccc(CC(c2ccc(Br)cn2)n2cc(-c3ccnc(C(F)(F)F)c3)cn2)n1
InChIInChI=1S/C20H14BrF5N6/c21-14-1-2-16(28-10-14)17(8-15-4-6-31(30-15)19(22)23)32-11-13(9-29-32)12-3-5-27-18(7-12)20(24,25)26/h1-7,9-11,17,19H,8H2
InChIKeyPKXMFSFCYYUKOI-UHFFFAOYSA-N
XLogP5.55
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.27
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-bromo-4-(2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline
CID 21992708
2-(1-Methyl-1H-pyrazol-4-yl)-4-[3-(2-pyridinyl)-1H-pyrazol-4-yl]pyridine
CID 56666809
US11530210, Example 235
CID 155388712
US11530210, Example 2
CID 155389377
US20230339900, Example 153
CID 162761020
4-[1-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]pyridine
CID 132211928
3-[1-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]pyridine
CID 132212000
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
2-(1-Methylpyrazol-4-yl)-6-[5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]pyridine
CID 121347782
2-(1-Methylpyrazol-4-yl)-5-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-2-yl]pyridine
CID 118739969

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(5-bromo-2-pyridinyl)-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine?
The IUPAC name of 4-[1-[1-(5-bromo-2-pyridinyl)-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine (CID 167422915) is 4-[1-[1-(5-bromo-2-pyridinyl)-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 4-[1-[1-(5-bromo-2-pyridinyl)-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine?
The canonical SMILES for 4-[1-[1-(5-bromo-2-pyridinyl)-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine is FC(F)n1ccc(CC(c2ccc(Br)cn2)n2cc(-c3ccnc(C(F)(F)F)c3)cn2)n1.
What is the InChIKey of 4-[1-[1-(5-bromo-2-pyridinyl)-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine?
The InChIKey is PKXMFSFCYYUKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF5N6/c21-14-1-2-16(28-10-14)17(8-15-4-6-31(30-15)19(22)23)32-11-13(9-29-32)12-3-5-27-18(7-12)20(24,25)26/h1-7,9-11,17,19H,8H2.
What are the key properties of 4-[1-[1-(5-bromo-2-pyridinyl)-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine?
4-[1-[1-(5-bromo-2-pyridinyl)-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine has a molecular weight of 513.27 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(5-bromo-2-pyridinyl)-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 167422915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).