4-[1-[(3-ethynylphenyl)methyl]pyrrol-2-yl]-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine;pyridine

C24H19F3N4O2S — CID 175328988

IUPAC4-[1-[(3-ethynylphenyl)methyl]pyrrol-2-yl]-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine;pyridine
SMILESC#Cc1cccc(Cn2cccc2-c2cc(C(F)(F)F)nc(S(C)(=O)=O)n2)c1.c1ccncc1
InChIInChI=1S/C19H14F3N3O2S.C5H5N/c1-3-13-6-4-7-14(10-13)12-25-9-5-8-16(25)15-11-17(19(20,21)22)24-18(23-15)28(2,26)27;1-2-4-6-5-3-1/h1,4-11H,12H2,2H3;1-5H
InChIKeyFOEIIVXVVBRQJN-UHFFFAOYSA-N
MW484.50 g/mol
LogP4.48
Rot. Bonds4

About 4-[1-[(3-ethynylphenyl)methyl]pyrrol-2-yl]-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine;pyridine

4-[1-[(3-ethynylphenyl)methyl]pyrrol-2-yl]-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine;pyridine (PubChem CID 175328988) has the molecular formula C24H19F3N4O2S and a molecular weight of 484.50 g/mol. Its IUPAC name is 4-[1-[(3-ethynylphenyl)methyl]pyrrol-2-yl]-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine;pyridine.

Molecular Properties

Compound Name4-[1-[(3-ethynylphenyl)methyl]pyrrol-2-yl]-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine;pyridine
PubChem CID175328988
Molecular FormulaC24H19F3N4O2S
Molecular Weight484.50 g/mol
Exact Mass484.12
IUPAC Name4-[1-[(3-ethynylphenyl)methyl]pyrrol-2-yl]-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine;pyridine
SMILESC#Cc1cccc(Cn2cccc2-c2cc(C(F)(F)F)nc(S(C)(=O)=O)n2)c1.c1ccncc1
InChIInChI=1S/C19H14F3N3O2S.C5H5N/c1-3-13-6-4-7-14(10-13)12-25-9-5-8-16(25)15-11-17(19(20,21)22)24-18(23-15)28(2,26)27;1-2-4-6-5-3-1/h1,4-11H,12H2,2H3;1-5H
InChIKeyFOEIIVXVVBRQJN-UHFFFAOYSA-N
XLogP4.48
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-ethynylphenyl)methyl]pyrrol-2-yl]-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine;pyridine?
The IUPAC name of 4-[1-[(3-ethynylphenyl)methyl]pyrrol-2-yl]-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine;pyridine (CID 175328988) is 4-[1-[(3-ethynylphenyl)methyl]pyrrol-2-yl]-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine;pyridine.
What is the SMILES notation for 4-[1-[(3-ethynylphenyl)methyl]pyrrol-2-yl]-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine;pyridine?
The canonical SMILES for 4-[1-[(3-ethynylphenyl)methyl]pyrrol-2-yl]-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine;pyridine is C#Cc1cccc(Cn2cccc2-c2cc(C(F)(F)F)nc(S(C)(=O)=O)n2)c1.c1ccncc1.
What is the InChIKey of 4-[1-[(3-ethynylphenyl)methyl]pyrrol-2-yl]-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine;pyridine?
The InChIKey is FOEIIVXVVBRQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O2S.C5H5N/c1-3-13-6-4-7-14(10-13)12-25-9-5-8-16(25)15-11-17(19(20,21)22)24-18(23-15)28(2,26)27;1-2-4-6-5-3-1/h1,4-11H,12H2,2H3;1-5H.
What are the key properties of 4-[1-[(3-ethynylphenyl)methyl]pyrrol-2-yl]-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine;pyridine?
4-[1-[(3-ethynylphenyl)methyl]pyrrol-2-yl]-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine;pyridine has a molecular weight of 484.50 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-ethynylphenyl)methyl]pyrrol-2-yl]-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine;pyridine is sourced from PubChem (CID 175328988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).