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

C20H20F3N5O2S — CID 90404992

IUPACN-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3cc(C(F)(F)F)ccn3)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C20H20F3N5O2S/c1-27-12-19(25-13-27)31(29,30)28-10-16(14-5-3-2-4-6-14)17(11-28)26-18-9-15(7-8-24-18)20(21,22)23/h2-9,12-13,16-17H,10-11H2,1H3,(H,24,26)/t16-,17+/m0/s1
InChIKeyZVXHHIBLTXLNJO-DLBZAZTESA-N
MW451.47 g/mol
LogP3.10
Rot. Bonds5

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

N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 90404992) has the molecular formula C20H20F3N5O2S and a molecular weight of 451.47 g/mol. Its IUPAC name is N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine
PubChem CID90404992
Molecular FormulaC20H20F3N5O2S
Molecular Weight451.47 g/mol
Exact Mass451.13
IUPAC NameN-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3cc(C(F)(F)F)ccn3)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C20H20F3N5O2S/c1-27-12-19(25-13-27)31(29,30)28-10-16(14-5-3-2-4-6-14)17(11-28)26-18-9-15(7-8-24-18)20(21,22)23/h2-9,12-13,16-17H,10-11H2,1H3,(H,24,26)/t16-,17+/m0/s1
InChIKeyZVXHHIBLTXLNJO-DLBZAZTESA-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 N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine (CID 90404992) is N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine is Cn1cnc(S(=O)(=O)N2C[C@@H](Nc3cc(C(F)(F)F)ccn3)[C@H](c3ccccc3)C2)c1.
What is the InChIKey of N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine?
The InChIKey is ZVXHHIBLTXLNJO-DLBZAZTESA-N. The full InChI is InChI=1S/C20H20F3N5O2S/c1-27-12-19(25-13-27)31(29,30)28-10-16(14-5-3-2-4-6-14)17(11-28)26-18-9-15(7-8-24-18)20(21,22)23/h2-9,12-13,16-17H,10-11H2,1H3,(H,24,26)/t16-,17+/m0/s1.
What are the key properties of N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine?
N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-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 N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 90404992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).