4-[1-methyl-5-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]pyrrol-2-yl]-1-(trifluoromethylsulfonyl)-4H-pyridine

C17H15F6N3O4S2 — CID 101379271

IUPAC4-[1-methyl-5-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]pyrrol-2-yl]-1-(trifluoromethylsulfonyl)-4H-pyridine
SMILESCn1c(C2C=CN(S(=O)(=O)C(F)(F)F)C=C2)ccc1C1C=CN(S(=O)(=O)C(F)(F)F)C=C1
InChIInChI=1S/C17H15F6N3O4S2/c1-24-14(12-4-8-25(9-5-12)31(27,28)16(18,19)20)2-3-15(24)13-6-10-26(11-7-13)32(29,30)17(21,22)23/h2-13H,1H3
InChIKeyAVVKTMSISXIBKG-UHFFFAOYSA-N
MW503.45 g/mol
LogP3.58
Rot. Bonds4

About 4-[1-methyl-5-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]pyrrol-2-yl]-1-(trifluoromethylsulfonyl)-4H-pyridine

4-[1-methyl-5-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]pyrrol-2-yl]-1-(trifluoromethylsulfonyl)-4H-pyridine (PubChem CID 101379271) has the molecular formula C17H15F6N3O4S2 and a molecular weight of 503.45 g/mol. Its IUPAC name is 4-[1-methyl-5-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]pyrrol-2-yl]-1-(trifluoromethylsulfonyl)-4H-pyridine.

Molecular Properties

Compound Name4-[1-methyl-5-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]pyrrol-2-yl]-1-(trifluoromethylsulfonyl)-4H-pyridine
PubChem CID101379271
Molecular FormulaC17H15F6N3O4S2
Molecular Weight503.45 g/mol
Exact Mass503.04
IUPAC Name4-[1-methyl-5-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]pyrrol-2-yl]-1-(trifluoromethylsulfonyl)-4H-pyridine
SMILESCn1c(C2C=CN(S(=O)(=O)C(F)(F)F)C=C2)ccc1C1C=CN(S(=O)(=O)C(F)(F)F)C=C1
InChIInChI=1S/C17H15F6N3O4S2/c1-24-14(12-4-8-25(9-5-12)31(27,28)16(18,19)20)2-3-15(24)13-6-10-26(11-7-13)32(29,30)17(21,22)23/h2-13H,1H3
InChIKeyAVVKTMSISXIBKG-UHFFFAOYSA-N
XLogP3.58
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.45
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[6-methoxy-3-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]azulen-1-yl]-1-(trifluoromethylsulfonyl)-4H-pyridine
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3-[3-methyl-1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]cyclohepta[b]furan-2-one
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2-(benzotriazol-1-yl)-1-phenyl-2-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]ethanone
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N,3,4-trimethyl-1-(trifluoromethylsulfonyl)-4H-pyrimidin-2-imine
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CID 123169723
3-methoxy-N,N-dimethyl-4-[2-methyl-1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]aniline
CID 101379265
5-methyl-1-(trifluoromethylsulfonyl)pyrazole
CID 141175923
2-methyl-3-(trifluoromethylsulfonyl)-1,2-dihydroimidazole
CID 141405626
1,2-dimethyl-3-(trifluoromethyl)-3H-pyrazole;trifluoromethanesulfonic acid
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1-methyl-3-(trifluoromethylsulfonyl)benzimidazol-1-ium
CID 177269932
(2R)-2-(4-fluorophenyl)-1-methyl-4-(trifluoromethylsulfonyl)piperazine
CID 145285160

Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-5-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]pyrrol-2-yl]-1-(trifluoromethylsulfonyl)-4H-pyridine?
The IUPAC name of 4-[1-methyl-5-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]pyrrol-2-yl]-1-(trifluoromethylsulfonyl)-4H-pyridine (CID 101379271) is 4-[1-methyl-5-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]pyrrol-2-yl]-1-(trifluoromethylsulfonyl)-4H-pyridine.
What is the SMILES notation for 4-[1-methyl-5-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]pyrrol-2-yl]-1-(trifluoromethylsulfonyl)-4H-pyridine?
The canonical SMILES for 4-[1-methyl-5-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]pyrrol-2-yl]-1-(trifluoromethylsulfonyl)-4H-pyridine is Cn1c(C2C=CN(S(=O)(=O)C(F)(F)F)C=C2)ccc1C1C=CN(S(=O)(=O)C(F)(F)F)C=C1.
What is the InChIKey of 4-[1-methyl-5-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]pyrrol-2-yl]-1-(trifluoromethylsulfonyl)-4H-pyridine?
The InChIKey is AVVKTMSISXIBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F6N3O4S2/c1-24-14(12-4-8-25(9-5-12)31(27,28)16(18,19)20)2-3-15(24)13-6-10-26(11-7-13)32(29,30)17(21,22)23/h2-13H,1H3.
What are the key properties of 4-[1-methyl-5-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]pyrrol-2-yl]-1-(trifluoromethylsulfonyl)-4H-pyridine?
4-[1-methyl-5-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]pyrrol-2-yl]-1-(trifluoromethylsulfonyl)-4H-pyridine has a molecular weight of 503.45 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-5-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]pyrrol-2-yl]-1-(trifluoromethylsulfonyl)-4H-pyridine is sourced from PubChem (CID 101379271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).