4-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pyrimidine

C28H22F3N5 — CID 57469006

IUPAC4-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pyrimidine
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2nccc(-c3ccc(-n4c(C)ccc4C)nc3)n2)n1
InChIInChI=1S/C28H22F3N5/c1-17-14-22(20-6-9-23(10-7-20)28(29,30)31)15-25(34-17)27-32-13-12-24(35-27)21-8-11-26(33-16-21)36-18(2)4-5-19(36)3/h4-16H,1-3H3
InChIKeyRBRWOGJXMVNFES-UHFFFAOYSA-N
MW485.51 g/mol
LogP7.00
Rot. Bonds4

About 4-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pyrimidine

4-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pyrimidine (PubChem CID 57469006) has the molecular formula C28H22F3N5 and a molecular weight of 485.51 g/mol. Its IUPAC name is 4-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pyrimidine.

Molecular Properties

Compound Name4-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pyrimidine
PubChem CID57469006
Molecular FormulaC28H22F3N5
Molecular Weight485.51 g/mol
Exact Mass485.18
IUPAC Name4-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pyrimidine
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2nccc(-c3ccc(-n4c(C)ccc4C)nc3)n2)n1
InChIInChI=1S/C28H22F3N5/c1-17-14-22(20-6-9-23(10-7-20)28(29,30)31)15-25(34-17)27-32-13-12-24(35-27)21-8-11-26(33-16-21)36-18(2)4-5-19(36)3/h4-16H,1-3H3
InChIKeyRBRWOGJXMVNFES-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 4-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pyrimidine?
The IUPAC name of 4-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pyrimidine (CID 57469006) is 4-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pyrimidine.
What is the SMILES notation for 4-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pyrimidine?
The canonical SMILES for 4-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pyrimidine is Cc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2nccc(-c3ccc(-n4c(C)ccc4C)nc3)n2)n1.
What is the InChIKey of 4-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pyrimidine?
The InChIKey is RBRWOGJXMVNFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5/c1-17-14-22(20-6-9-23(10-7-20)28(29,30)31)15-25(34-17)27-32-13-12-24(35-27)21-8-11-26(33-16-21)36-18(2)4-5-19(36)3/h4-16H,1-3H3.
What are the key properties of 4-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pyrimidine?
4-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-[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 4-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pyrimidine is sourced from PubChem (CID 57469006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).