2-[2-(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-4-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pyrimidine

C28H22F3N5 — CID 57469049

IUPAC2-[2-(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-4-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pyrimidine
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccnc(-c3ccnc(-n4c(C)ccc4C)c3)n2)n1
InChIInChI=1S/C28H22F3N5/c1-17-14-22(20-6-8-23(9-7-20)28(29,30)31)15-25(34-17)24-11-13-33-27(35-24)21-10-12-32-26(16-21)36-18(2)4-5-19(36)3/h4-16H,1-3H3
InChIKeyIHHMFQXOZPSOST-UHFFFAOYSA-N
MW485.51 g/mol
LogP7.00
Rot. Bonds4

About 2-[2-(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-4-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pyrimidine

2-[2-(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-4-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pyrimidine (PubChem CID 57469049) has the molecular formula C28H22F3N5 and a molecular weight of 485.51 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-4-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pyrimidine.

Molecular Properties

Compound Name2-[2-(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-4-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pyrimidine
PubChem CID57469049
Molecular FormulaC28H22F3N5
Molecular Weight485.51 g/mol
Exact Mass485.18
IUPAC Name2-[2-(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-4-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pyrimidine
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccnc(-c3ccnc(-n4c(C)ccc4C)c3)n2)n1
InChIInChI=1S/C28H22F3N5/c1-17-14-22(20-6-8-23(9-7-20)28(29,30)31)15-25(34-17)24-11-13-33-27(35-24)21-10-12-32-26(16-21)36-18(2)4-5-19(36)3/h4-16H,1-3H3
InChIKeyIHHMFQXOZPSOST-UHFFFAOYSA-N
XLogP7.00
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.51
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-4-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pyrimidine?
The IUPAC name of 2-[2-(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-4-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pyrimidine (CID 57469049) is 2-[2-(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-4-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pyrimidine.
What is the SMILES notation for 2-[2-(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-4-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pyrimidine?
The canonical SMILES for 2-[2-(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-4-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pyrimidine is Cc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccnc(-c3ccnc(-n4c(C)ccc4C)c3)n2)n1.
What is the InChIKey of 2-[2-(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-4-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pyrimidine?
The InChIKey is IHHMFQXOZPSOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5/c1-17-14-22(20-6-8-23(9-7-20)28(29,30)31)15-25(34-17)24-11-13-33-27(35-24)21-10-12-32-26(16-21)36-18(2)4-5-19(36)3/h4-16H,1-3H3.
What are the key properties of 2-[2-(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-4-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pyrimidine?
2-[2-(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-4-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pyrimidine has a molecular weight of 485.51 g/mol, XLogP of 7.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-4-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pyrimidine is sourced from PubChem (CID 57469049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).