2-[3-(trifluoromethyl)pyrazol-1-yl]-6-[tris[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine

C37H20F12N12 — CID 58756103

IUPAC2-[3-(trifluoromethyl)pyrazol-1-yl]-6-[tris[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine
SMILESFC(F)(F)c1ccn(-c2cccc(C(c3cccc(-n4ccc(C(F)(F)F)n4)n3)(c3cccc(-n4ccc(C(F)(F)F)n4)n3)c3cccc(-n4ccc(C(F)(F)F)n4)n3)n2)n1
InChIInChI=1S/C37H20F12N12/c38-34(39,40)25-13-17-58(54-25)29-9-1-5-21(50-29)33(22-6-2-10-30(51-22)59-18-14-26(55-59)35(41,42)43,23-7-3-11-31(52-23)60-19-15-27(56-60)36(44,45)46)24-8-4-12-32(53-24)61-20-16-28(57-61)37(47,48)49/h1-20H
InChIKeyMWIRXXWYOHLMLU-UHFFFAOYSA-N
MW860.63 g/mol
LogP8.47
Rot. Bonds8

About 2-[3-(trifluoromethyl)pyrazol-1-yl]-6-[tris[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine

2-[3-(trifluoromethyl)pyrazol-1-yl]-6-[tris[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine (PubChem CID 58756103) has the molecular formula C37H20F12N12 and a molecular weight of 860.63 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)pyrazol-1-yl]-6-[tris[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)pyrazol-1-yl]-6-[tris[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine
PubChem CID58756103
Molecular FormulaC37H20F12N12
Molecular Weight860.63 g/mol
Exact Mass860.17
IUPAC Name2-[3-(trifluoromethyl)pyrazol-1-yl]-6-[tris[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine
SMILESFC(F)(F)c1ccn(-c2cccc(C(c3cccc(-n4ccc(C(F)(F)F)n4)n3)(c3cccc(-n4ccc(C(F)(F)F)n4)n3)c3cccc(-n4ccc(C(F)(F)F)n4)n3)n2)n1
InChIInChI=1S/C37H20F12N12/c38-34(39,40)25-13-17-58(54-25)29-9-1-5-21(50-29)33(22-6-2-10-30(51-22)59-18-14-26(55-59)35(41,42)43,23-7-3-11-31(52-23)60-19-15-27(56-60)36(44,45)46)24-8-4-12-32(53-24)61-20-16-28(57-61)37(47,48)49/h1-20H
InChIKeyMWIRXXWYOHLMLU-UHFFFAOYSA-N
XLogP8.47
TPSA122.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.63
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

1-[6-(4-Fluoropiperidin-3-yl)pyridin-2-yl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridine
CID 89914500
US10023570, Example 586
CID 124199963
2-[3-(Trifluoromethyl)pyrazol-1-yl]-6-[2-[6-[3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-yl]propan-2-yl]pyridine
CID 16225710
2,6-Difluoro-3-[4-fluoro-6-[2-[6-[3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-yl]propan-2-yl]pyridin-2-yl]pyridine
CID 57604024
2,6-Difluoro-3-[6-[2-[6-[3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-yl]propan-2-yl]pyridin-2-yl]pyridine
CID 57604065
N-(2,6-diethylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-yl]-N-[6-[3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-yl]pyridin-2-amine
CID 57622056
N-[2,6-di(propan-2-yl)phenyl]-6-[3-(trifluoromethyl)pyrazol-1-yl]-N-[6-[3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-yl]pyridin-2-amine
CID 57622496
3-Phenyl-6-[2-[5-phenyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-yl]propan-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyridine
CID 57739628
N-(3,5-ditert-butylphenyl)-5-phenyl-N-[5-phenyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-yl]-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine
CID 57739636
platinum(2+);2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-6-[2-[6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]propan-2-yl]-3-[3-(trifluoromethyl)pyrazol-1-yl]pyridine
CID 57739706
platinum(2+);3-pyridin-4-yl-6-[2-[5-pyridin-4-yl-6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-2-pyridinyl]propan-2-yl]-2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine
CID 57739768
2-(2,6-difluoropyridin-3-yl)-N,N-dimethyl-6-[2-[6-[3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-yl]propan-2-yl]pyridin-4-amine
CID 57852074

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)pyrazol-1-yl]-6-[tris[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine?
The IUPAC name of 2-[3-(trifluoromethyl)pyrazol-1-yl]-6-[tris[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine (CID 58756103) is 2-[3-(trifluoromethyl)pyrazol-1-yl]-6-[tris[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine.
What is the SMILES notation for 2-[3-(trifluoromethyl)pyrazol-1-yl]-6-[tris[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine?
The canonical SMILES for 2-[3-(trifluoromethyl)pyrazol-1-yl]-6-[tris[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine is FC(F)(F)c1ccn(-c2cccc(C(c3cccc(-n4ccc(C(F)(F)F)n4)n3)(c3cccc(-n4ccc(C(F)(F)F)n4)n3)c3cccc(-n4ccc(C(F)(F)F)n4)n3)n2)n1.
What is the InChIKey of 2-[3-(trifluoromethyl)pyrazol-1-yl]-6-[tris[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine?
The InChIKey is MWIRXXWYOHLMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20F12N12/c38-34(39,40)25-13-17-58(54-25)29-9-1-5-21(50-29)33(22-6-2-10-30(51-22)59-18-14-26(55-59)35(41,42)43,23-7-3-11-31(52-23)60-19-15-27(56-60)36(44,45)46)24-8-4-12-32(53-24)61-20-16-28(57-61)37(47,48)49/h1-20H.
What are the key properties of 2-[3-(trifluoromethyl)pyrazol-1-yl]-6-[tris[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine?
2-[3-(trifluoromethyl)pyrazol-1-yl]-6-[tris[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine has a molecular weight of 860.63 g/mol, XLogP of 8.47, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)pyrazol-1-yl]-6-[tris[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine is sourced from PubChem (CID 58756103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).