4-bromo-2-fluoro-1-methylsulfonylbenzene;1-(3-fluoro-4-methylsulfonylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one

C40H43BrF2N12O6S2 — CID 167567908

IUPAC4-bromo-2-fluoro-1-methylsulfonylbenzene;1-(3-fluoro-4-methylsulfonylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one
SMILESCC(C)n1cnnc1-c1cccc(N2CCN(c3ccc(S(C)(=O)=O)c(F)c3)C2=O)n1.CC(C)n1cnnc1-c1cccc(N2CCNC2=O)n1.CS(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C20H21FN6O3S.C13H16N6O.C7H6BrFO2S/c1-13(2)27-12-22-24-19(27)16-5-4-6-18(23-16)26-10-9-25(20(26)28)14-7-8-17(15(21)11-14)31(3,29)30;1-9(2)19-8-15-17-12(19)10-4-3-5-11(16-10)18-7-6-14-13(18)20;1-12(10,11)7-3-2-5(8)4-6(7)9/h4-8,11-13H,9-10H2,1-3H3;3-5,8-9H,6-7H2,1-2H3,(H,14,20);2-4H,1H3
InChIKeyFNFAJHWAXATXJQ-UHFFFAOYSA-N
MW969.90 g/mol
LogP6.35
Rot. Bonds9

About 4-bromo-2-fluoro-1-methylsulfonylbenzene;1-(3-fluoro-4-methylsulfonylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one

4-bromo-2-fluoro-1-methylsulfonylbenzene;1-(3-fluoro-4-methylsulfonylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one (PubChem CID 167567908) has the molecular formula C40H43BrF2N12O6S2 and a molecular weight of 969.90 g/mol. Its IUPAC name is 4-bromo-2-fluoro-1-methylsulfonylbenzene;1-(3-fluoro-4-methylsulfonylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one.

Molecular Properties

Compound Name4-bromo-2-fluoro-1-methylsulfonylbenzene;1-(3-fluoro-4-methylsulfonylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one
PubChem CID167567908
Molecular FormulaC40H43BrF2N12O6S2
Molecular Weight969.90 g/mol
Exact Mass968.20
IUPAC Name4-bromo-2-fluoro-1-methylsulfonylbenzene;1-(3-fluoro-4-methylsulfonylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one
SMILESCC(C)n1cnnc1-c1cccc(N2CCN(c3ccc(S(C)(=O)=O)c(F)c3)C2=O)n1.CC(C)n1cnnc1-c1cccc(N2CCNC2=O)n1.CS(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C20H21FN6O3S.C13H16N6O.C7H6BrFO2S/c1-13(2)27-12-22-24-19(27)16-5-4-6-18(23-16)26-10-9-25(20(26)28)14-7-8-17(15(21)11-14)31(3,29)30;1-9(2)19-8-15-17-12(19)10-4-3-5-11(16-10)18-7-6-14-13(18)20;1-12(10,11)7-3-2-5(8)4-6(7)9/h4-8,11-13H,9-10H2,1-3H3;3-5,8-9H,6-7H2,1-2H3,(H,14,20);2-4H,1H3
InChIKeyFNFAJHWAXATXJQ-UHFFFAOYSA-N
XLogP6.35
TPSA211.37 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.90
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 4-bromo-2-fluoro-1-methylsulfonylbenzene;1-(3-fluoro-4-methylsulfonylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one with MolForge

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Related Compounds

Cyclohexane;1-(3-fluoro-4-methylsulfonylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-(4-methylsulfonyl-3-piperidin-1-ylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one
CID 167564183
1-Bromo-4-(2-methoxyethylsulfonyl)benzene;1-[4-(2-methoxyethylsulfonyl)phenyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one
CID 167635332
1-Bromo-4-methylsulfonylbenzene;1-(4-methylsulfonylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one
CID 167643153
1-Bromo-4-(methylsulfonylmethyl)benzene;1-[4-(methylsulfonylmethyl)phenyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one
CID 167653191
1-Bromo-4-cyclopropylsulfonylbenzene;1-(4-cyclopropylsulfonylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one
CID 167692135

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-1-methylsulfonylbenzene;1-(3-fluoro-4-methylsulfonylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one?
The IUPAC name of 4-bromo-2-fluoro-1-methylsulfonylbenzene;1-(3-fluoro-4-methylsulfonylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one (CID 167567908) is 4-bromo-2-fluoro-1-methylsulfonylbenzene;1-(3-fluoro-4-methylsulfonylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one.
What is the SMILES notation for 4-bromo-2-fluoro-1-methylsulfonylbenzene;1-(3-fluoro-4-methylsulfonylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one?
The canonical SMILES for 4-bromo-2-fluoro-1-methylsulfonylbenzene;1-(3-fluoro-4-methylsulfonylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one is CC(C)n1cnnc1-c1cccc(N2CCN(c3ccc(S(C)(=O)=O)c(F)c3)C2=O)n1.CC(C)n1cnnc1-c1cccc(N2CCNC2=O)n1.CS(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-1-methylsulfonylbenzene;1-(3-fluoro-4-methylsulfonylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one?
The InChIKey is FNFAJHWAXATXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O3S.C13H16N6O.C7H6BrFO2S/c1-13(2)27-12-22-24-19(27)16-5-4-6-18(23-16)26-10-9-25(20(26)28)14-7-8-17(15(21)11-14)31(3,29)30;1-9(2)19-8-15-17-12(19)10-4-3-5-11(16-10)18-7-6-14-13(18)20;1-12(10,11)7-3-2-5(8)4-6(7)9/h4-8,11-13H,9-10H2,1-3H3;3-5,8-9H,6-7H2,1-2H3,(H,14,20);2-4H,1H3.
What are the key properties of 4-bromo-2-fluoro-1-methylsulfonylbenzene;1-(3-fluoro-4-methylsulfonylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one?
4-bromo-2-fluoro-1-methylsulfonylbenzene;1-(3-fluoro-4-methylsulfonylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one has a molecular weight of 969.90 g/mol, XLogP of 6.35, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-1-methylsulfonylbenzene;1-(3-fluoro-4-methylsulfonylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one is sourced from PubChem (CID 167567908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).