(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine

C20H20F3N5O2S — CID 90405874

IUPAC(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(C(F)(F)F)c3)[C@H](c3ccccn3)C2)c1
InChIInChI=1S/C20H20F3N5O2S/c1-27-12-19(25-13-27)31(29,30)28-10-16(17-7-2-3-8-24-17)18(11-28)26-15-6-4-5-14(9-15)20(21,22)23/h2-9,12-13,16,18,26H,10-11H2,1H3/t16-,18+/m0/s1
InChIKeySIQKXWMHTSRKEU-FUHWJXTLSA-N
MW451.47 g/mol
LogP3.10
Rot. Bonds5

About (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine

(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine (PubChem CID 90405874) has the molecular formula C20H20F3N5O2S and a molecular weight of 451.47 g/mol. Its IUPAC name is (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
PubChem CID90405874
Molecular FormulaC20H20F3N5O2S
Molecular Weight451.47 g/mol
Exact Mass451.13
IUPAC Name(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(C(F)(F)F)c3)[C@H](c3ccccn3)C2)c1
InChIInChI=1S/C20H20F3N5O2S/c1-27-12-19(25-13-27)31(29,30)28-10-16(17-7-2-3-8-24-17)18(11-28)26-15-6-4-5-14(9-15)20(21,22)23/h2-9,12-13,16,18,26H,10-11H2,1H3/t16-,18+/m0/s1
InChIKeySIQKXWMHTSRKEU-FUHWJXTLSA-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 (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine (CID 90405874) is (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(C(F)(F)F)c3)[C@H](c3ccccn3)C2)c1.
What is the InChIKey of (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The InChIKey is SIQKXWMHTSRKEU-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H20F3N5O2S/c1-27-12-19(25-13-27)31(29,30)28-10-16(17-7-2-3-8-24-17)18(11-28)26-15-6-4-5-14(9-15)20(21,22)23/h2-9,12-13,16,18,26H,10-11H2,1H3/t16-,18+/m0/s1.
What are the key properties of (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-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 (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 90405874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).