2-methylsulfinyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrol-2-yl]-6-(trifluoromethyl)pyrimidine;pyridine

C23H18F6N4O2S — CID 174961903

IUPAC2-methylsulfinyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrol-2-yl]-6-(trifluoromethyl)pyrimidine;pyridine
SMILESCS(=O)c1nc(-c2cccn2Cc2ccc(OC(F)(F)F)cc2)cc(C(F)(F)F)n1.c1ccncc1
InChIInChI=1S/C18H13F6N3O2S.C5H5N/c1-30(28)16-25-13(9-15(26-16)17(19,20)21)14-3-2-8-27(14)10-11-4-6-12(7-5-11)29-18(22,23)24;1-2-4-6-5-3-1/h2-9H,10H2,1H3;1-5H
InChIKeyZINWAPXIOGPHGN-UHFFFAOYSA-N
MW528.48 g/mol
LogP5.73
Rot. Bonds5

About 2-methylsulfinyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrol-2-yl]-6-(trifluoromethyl)pyrimidine;pyridine

2-methylsulfinyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrol-2-yl]-6-(trifluoromethyl)pyrimidine;pyridine (PubChem CID 174961903) has the molecular formula C23H18F6N4O2S and a molecular weight of 528.48 g/mol. Its IUPAC name is 2-methylsulfinyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrol-2-yl]-6-(trifluoromethyl)pyrimidine;pyridine.

Molecular Properties

Compound Name2-methylsulfinyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrol-2-yl]-6-(trifluoromethyl)pyrimidine;pyridine
PubChem CID174961903
Molecular FormulaC23H18F6N4O2S
Molecular Weight528.48 g/mol
Exact Mass528.11
IUPAC Name2-methylsulfinyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrol-2-yl]-6-(trifluoromethyl)pyrimidine;pyridine
SMILESCS(=O)c1nc(-c2cccn2Cc2ccc(OC(F)(F)F)cc2)cc(C(F)(F)F)n1.c1ccncc1
InChIInChI=1S/C18H13F6N3O2S.C5H5N/c1-30(28)16-25-13(9-15(26-16)17(19,20)21)14-3-2-8-27(14)10-11-4-6-12(7-5-11)29-18(22,23)24;1-2-4-6-5-3-1/h2-9H,10H2,1H3;1-5H
InChIKeyZINWAPXIOGPHGN-UHFFFAOYSA-N
XLogP5.73
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.48
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-(1,2,3,4-tetrahydroquinoxalin-6-ylmethyl)pyridin-2-one
CID 134201833
1-ethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]imidazol-2-one
CID 116624187
2-methylsulfonyl-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole
CID 175147349
4-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyridin-2-one
CID 115614090
4-phenylmethoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyridin-2-one
CID 22050640
1-[[3,4-bis(methylamino)phenyl]methyl]-5-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 134201827
N-methyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]imidazol-2-yl]methanamine
CID 62221603
7-methyl-5-[(pyridin-4-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90862048
1-(2-phenylethyl)-4-(trifluoromethoxy)benzene
CID 91341581
2-methyl-1-(pyridin-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid
CID 56670245
1-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole
CID 11292068
4-(1-benzylpyrrol-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
CID 126729679

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfinyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrol-2-yl]-6-(trifluoromethyl)pyrimidine;pyridine?
The IUPAC name of 2-methylsulfinyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrol-2-yl]-6-(trifluoromethyl)pyrimidine;pyridine (CID 174961903) is 2-methylsulfinyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrol-2-yl]-6-(trifluoromethyl)pyrimidine;pyridine.
What is the SMILES notation for 2-methylsulfinyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrol-2-yl]-6-(trifluoromethyl)pyrimidine;pyridine?
The canonical SMILES for 2-methylsulfinyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrol-2-yl]-6-(trifluoromethyl)pyrimidine;pyridine is CS(=O)c1nc(-c2cccn2Cc2ccc(OC(F)(F)F)cc2)cc(C(F)(F)F)n1.c1ccncc1.
What is the InChIKey of 2-methylsulfinyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrol-2-yl]-6-(trifluoromethyl)pyrimidine;pyridine?
The InChIKey is ZINWAPXIOGPHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6N3O2S.C5H5N/c1-30(28)16-25-13(9-15(26-16)17(19,20)21)14-3-2-8-27(14)10-11-4-6-12(7-5-11)29-18(22,23)24;1-2-4-6-5-3-1/h2-9H,10H2,1H3;1-5H.
What are the key properties of 2-methylsulfinyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrol-2-yl]-6-(trifluoromethyl)pyrimidine;pyridine?
2-methylsulfinyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrol-2-yl]-6-(trifluoromethyl)pyrimidine;pyridine has a molecular weight of 528.48 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfinyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrol-2-yl]-6-(trifluoromethyl)pyrimidine;pyridine is sourced from PubChem (CID 174961903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).