2-[phenyl-(4-pyridin-2-ylbutoxy)-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine

C34H27F6N7O — CID 58621442

IUPAC2-[phenyl-(4-pyridin-2-ylbutoxy)-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine
SMILESFC(F)(F)c1ccn(-c2cccc(C(OCCCCc3ccccn3)(c3ccccc3)c3cccc(-n4ccc(C(F)(F)F)n4)n3)n2)n1
InChIInChI=1S/C34H27F6N7O/c35-33(36,37)28-18-21-46(44-28)30-16-8-14-26(42-30)32(24-10-2-1-3-11-24,48-23-7-5-13-25-12-4-6-20-41-25)27-15-9-17-31(43-27)47-22-19-29(45-47)34(38,39)40/h1-4,6,8-12,14-22H,5,7,13,23H2
InChIKeyKGCQKPVWHIXBOA-UHFFFAOYSA-N
MW663.63 g/mol
LogP7.61
Rot. Bonds11

About 2-[phenyl-(4-pyridin-2-ylbutoxy)-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine

2-[phenyl-(4-pyridin-2-ylbutoxy)-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine (PubChem CID 58621442) has the molecular formula C34H27F6N7O and a molecular weight of 663.63 g/mol. Its IUPAC name is 2-[phenyl-(4-pyridin-2-ylbutoxy)-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine.

Molecular Properties

Compound Name2-[phenyl-(4-pyridin-2-ylbutoxy)-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine
PubChem CID58621442
Molecular FormulaC34H27F6N7O
Molecular Weight663.63 g/mol
Exact Mass663.22
IUPAC Name2-[phenyl-(4-pyridin-2-ylbutoxy)-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine
SMILESFC(F)(F)c1ccn(-c2cccc(C(OCCCCc3ccccn3)(c3ccccc3)c3cccc(-n4ccc(C(F)(F)F)n4)n3)n2)n1
InChIInChI=1S/C34H27F6N7O/c35-33(36,37)28-18-21-46(44-28)30-16-8-14-26(42-30)32(24-10-2-1-3-11-24,48-23-7-5-13-25-12-4-6-20-41-25)27-15-9-17-31(43-27)47-22-19-29(45-47)34(38,39)40/h1-4,6,8-12,14-22H,5,7,13,23H2
InChIKeyKGCQKPVWHIXBOA-UHFFFAOYSA-N
XLogP7.61
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.63
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(5-fluoro-2-pyridinyl)-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-6,6-bis(trideuteriomethyl)-4,7-dihydropyrazolo[5,1-c][1,4]oxazine
CID 162760083
2-(5-Fluoropyridin-2-YL)-6,6-dimethyl-3-(1H-pyrazolo[3,4-B]pyridin-4-YL)-6,7-dihydro-4H-pyrazolo[5,1-C][1,4]oxazine
CID 162760632
1'-[(3-methyl-1-pyridin-2-ylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 44561400
1'-[[3-methyl-1-(4-methyl-2-pyridinyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 44561453
1'-[[3-methyl-1-(3-methyl-2-pyridinyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 44561493
4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-methoxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
CID 118032901
4-[4-[5-[(1R)-1-(4-fluorophenyl)-1-methoxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
CID 118032902
2-(5-fluoro-2-pyridinyl)-6,6-dimethyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-dihydropyrazolo[5,1-c][1,4]oxazine
CID 162760602
4-[(2-Methylpyrazol-3-yl)methyl]-2-(5-pyrimidin-5-yl-2-pyridinyl)morpholine
CID 118739858
4-[(1-Methylpyrazol-4-yl)methyl]-2-(6-pyrimidin-5-yl-2-pyridinyl)morpholine
CID 118747454
4-[(2-Methylpyrazol-3-yl)methyl]-2-(6-pyrimidin-5-yl-2-pyridinyl)morpholine
CID 118747456
2-(5-Fluoro-2-pyridinyl)-6,6-dimethyl-3-(1-methylpyrazolo[3,4-b]pyridin-4-yl)-4,7-dihydropyrazolo[5,1-c][1,4]oxazine
CID 162760275

Frequently Asked Questions

What is the IUPAC name of 2-[phenyl-(4-pyridin-2-ylbutoxy)-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine?
The IUPAC name of 2-[phenyl-(4-pyridin-2-ylbutoxy)-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine (CID 58621442) is 2-[phenyl-(4-pyridin-2-ylbutoxy)-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine.
What is the SMILES notation for 2-[phenyl-(4-pyridin-2-ylbutoxy)-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine?
The canonical SMILES for 2-[phenyl-(4-pyridin-2-ylbutoxy)-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine is FC(F)(F)c1ccn(-c2cccc(C(OCCCCc3ccccn3)(c3ccccc3)c3cccc(-n4ccc(C(F)(F)F)n4)n3)n2)n1.
What is the InChIKey of 2-[phenyl-(4-pyridin-2-ylbutoxy)-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine?
The InChIKey is KGCQKPVWHIXBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F6N7O/c35-33(36,37)28-18-21-46(44-28)30-16-8-14-26(42-30)32(24-10-2-1-3-11-24,48-23-7-5-13-25-12-4-6-20-41-25)27-15-9-17-31(43-27)47-22-19-29(45-47)34(38,39)40/h1-4,6,8-12,14-22H,5,7,13,23H2.
What are the key properties of 2-[phenyl-(4-pyridin-2-ylbutoxy)-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine?
2-[phenyl-(4-pyridin-2-ylbutoxy)-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine has a molecular weight of 663.63 g/mol, XLogP of 7.61, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[phenyl-(4-pyridin-2-ylbutoxy)-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine is sourced from PubChem (CID 58621442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).