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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Related Compounds

N-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}methansulfonamide
CID 24745533
2-(4-fluorophenyl)-N,N-dimethyl-3-(2-methylsulfanylpyrimidin-4-yl)imidazo[1,2-a]pyrazin-8-amine
CID 151475420
5,7-Dimethyl-2-(((4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl)thio)methyl)imidazo[1,2-a]pyrimidine
CID 1188002
6-[1-[2-(dimethylamino)ethyl]indol-5-yl]-N-methyl-2-methylsulfonylpyrimidin-4-amine
CID 164625155
4-(4-Fluorophenyl)-5-[2-(methylsulfinyl)-4-pyrimidinyl]-1-[3-(4-morpholinyl)propyl]imidazole
CID 15521231
US9670204, 187 2-ethyl-N-(4-(4-fluorophenyl)pyrimidin-2-yl)-N-methyl-6-(1-(methylsulfonyl)-1,2,3,6-tetrahydropyridin-4-yl)imidazo[1,2-a]pyridin-3-amine
CID 90420988
US11427567, Example 448
CID 156066047
US11427567, Example 272
CID 156066085
US11427567, Example 255
CID 156066174
US11427567, Example 257
CID 156066185
US11427567, Example 450
CID 156066266
US11427567, Example 271
CID 156066268

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).