1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-3-yl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine

C20H20F3N5O2S — CID 90406771

IUPAC1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-3-yl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2CC(Nc3cccc(C(F)(F)F)c3)C(c3cccnc3)C2)c1
InChIInChI=1S/C20H20F3N5O2S/c1-27-12-19(25-13-27)31(29,30)28-10-17(14-4-3-7-24-9-14)18(11-28)26-16-6-2-5-15(8-16)20(21,22)23/h2-9,12-13,17-18,26H,10-11H2,1H3
InChIKeyCEXHRJBERMDZKE-UHFFFAOYSA-N
MW451.47 g/mol
LogP3.10
Rot. Bonds5

About 1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-3-yl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine

1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-3-yl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine (PubChem CID 90406771) has the molecular formula C20H20F3N5O2S and a molecular weight of 451.47 g/mol. Its IUPAC name is 1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-3-yl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-3-yl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
PubChem CID90406771
Molecular FormulaC20H20F3N5O2S
Molecular Weight451.47 g/mol
Exact Mass451.13
IUPAC Name1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-3-yl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2CC(Nc3cccc(C(F)(F)F)c3)C(c3cccnc3)C2)c1
InChIInChI=1S/C20H20F3N5O2S/c1-27-12-19(25-13-27)31(29,30)28-10-17(14-4-3-7-24-9-14)18(11-28)26-16-6-2-5-15(8-16)20(21,22)23/h2-9,12-13,17-18,26H,10-11H2,1H3
InChIKeyCEXHRJBERMDZKE-UHFFFAOYSA-N
XLogP3.10
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-3-yl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The IUPAC name of 1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-3-yl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine (CID 90406771) is 1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-3-yl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine.
What is the SMILES notation for 1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-3-yl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The canonical SMILES for 1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-3-yl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2CC(Nc3cccc(C(F)(F)F)c3)C(c3cccnc3)C2)c1.
What is the InChIKey of 1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-3-yl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The InChIKey is CEXHRJBERMDZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2S/c1-27-12-19(25-13-27)31(29,30)28-10-17(14-4-3-7-24-9-14)18(11-28)26-16-6-2-5-15(8-16)20(21,22)23/h2-9,12-13,17-18,26H,10-11H2,1H3.
What are the key properties of 1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-3-yl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-3-yl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine has a molecular weight of 451.47 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-3-yl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 90406771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).